REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2qnz_1_A DATA FIRST_RESID -10 DATA SEQUENCE MTEIATTSGA XRSVGLLSVG AYRPERVVTN DEICQXXXXS DEWIYTRTGI DATA SEQUENCE KTRRFAADDE SAASMATEAC RRALSNAGLS AADIDGVIVT TNTHFLQTPP DATA SEQUENCE AAPMVAASLG AKGILGFDLS AGCAGFGYAL GAAADMIRGG GAATMLVVGT DATA SEQUENCE EKLSPTIDMY DRGNCFIFAD GAAAVVVGET PFQGIGPTVA GSDGEQADAI DATA SEQUENCE RQDIDWITFA QNRPFVRLEG PAVFRWAAFK MGDVGRRAMD AAGVRPDQID DATA SEQUENCE VFVPHQANSR INELLVKNLQ LRPAVVANDI EHTGNTSAAS IPLAMAELLT DATA SEQUENCE TGAAKPGDLA LLIGYGAGLS YAAQVVRK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -10 M HA 0.000 nan 4.480 nan 0.000 0.227 -10 M C 0.000 176.300 176.300 -0.001 0.000 1.140 -10 M CA 0.000 55.300 55.300 -0.001 0.000 0.988 -10 M CB 0.000 32.600 32.600 -0.001 0.000 1.302 -9 T N 1.798 116.351 114.554 -0.001 0.000 2.795 -9 T HA 0.434 4.783 4.350 -0.001 0.000 0.282 -9 T C -0.683 174.017 174.700 -0.001 0.000 0.980 -9 T CA -0.488 61.611 62.100 -0.001 0.000 1.012 -9 T CB 1.420 70.287 68.868 -0.001 0.000 0.936 -9 T HN 0.543 nan 8.240 nan 0.000 0.457 -8 E N 2.632 122.832 120.200 -0.001 0.000 2.289 -8 E HA 0.291 4.640 4.350 -0.001 0.000 0.278 -8 E C -0.624 175.976 176.600 -0.000 0.000 1.032 -8 E CA -0.468 55.932 56.400 -0.000 0.000 0.854 -8 E CB 0.334 30.034 29.700 -0.000 0.000 1.046 -8 E HN 0.511 nan 8.360 nan 0.000 0.409 -7 I N 3.944 124.513 120.570 -0.001 0.000 2.533 -7 I HA 0.154 4.324 4.170 -0.001 0.000 0.284 -7 I C 0.516 176.632 176.117 -0.000 0.000 1.109 -7 I CA -0.282 61.018 61.300 -0.001 0.000 1.412 -7 I CB 0.835 38.834 38.000 -0.001 0.000 1.396 -7 I HN 0.653 nan 8.210 nan 0.000 0.543 -6 A N 5.456 128.276 122.820 -0.000 0.000 2.483 -6 A HA 0.368 4.688 4.320 -0.001 0.000 0.238 -6 A C 0.165 177.749 177.584 0.001 0.000 1.070 -6 A CA 0.057 52.094 52.037 0.000 0.000 0.770 -6 A CB -0.053 18.947 19.000 0.000 0.000 1.008 -6 A HN 0.712 nan 8.150 nan 0.000 0.497 -5 T N 1.539 116.094 114.554 0.001 0.000 2.823 -5 T HA 0.543 4.892 4.350 -0.001 0.000 0.279 -5 T C 0.166 174.867 174.700 0.002 0.000 0.998 -5 T CA -0.301 61.800 62.100 0.002 0.000 0.994 -5 T CB 1.501 70.370 68.868 0.002 0.000 0.960 -5 T HN 0.776 nan 8.240 nan 0.000 0.448 -4 T N 1.338 115.894 114.554 0.003 0.000 2.936 -4 T HA 0.676 5.025 4.350 -0.001 0.000 0.282 -4 T C -0.483 174.219 174.700 0.003 0.000 1.003 -4 T CA -0.438 61.664 62.100 0.003 0.000 1.005 -4 T CB 0.775 69.645 68.868 0.003 0.000 1.097 -4 T HN 0.557 nan 8.240 nan 0.000 0.532 -3 S N -0.013 115.688 115.700 0.003 0.000 2.549 -3 S HA 0.782 5.251 4.470 -0.001 0.000 0.280 -3 S C 0.000 174.601 174.600 0.001 0.000 1.109 -3 S CA -0.648 57.553 58.200 0.003 0.000 0.905 -3 S CB 1.812 65.013 63.200 0.002 0.000 1.081 -3 S HN 1.053 nan 8.310 nan 0.000 0.477 -2 G N 0.412 109.213 108.800 0.002 0.000 3.262 -2 G HA2 0.778 4.737 3.960 -0.001 0.000 0.229 -2 G HA3 0.778 4.737 3.960 -0.001 0.000 0.229 -2 G C -0.186 174.713 174.900 -0.002 0.000 1.280 -2 G CA -0.259 44.841 45.100 -0.000 0.000 0.951 -2 G HN 0.935 nan 8.290 nan 0.000 0.589 2 S N 1.375 117.076 115.700 0.001 0.000 2.438 2 S HA 0.591 5.061 4.470 -0.001 0.000 0.293 2 S C -0.809 173.797 174.600 0.009 0.000 1.141 2 S CA -0.377 57.830 58.200 0.011 0.000 1.080 2 S CB 1.901 65.102 63.200 0.001 0.000 0.978 2 S HN 0.162 nan 8.310 nan 0.000 0.479 3 V N 2.608 122.535 119.914 0.021 0.000 2.709 3 V HA 0.910 5.030 4.120 -0.001 0.000 0.308 3 V C 0.398 176.509 176.094 0.028 0.000 1.062 3 V CA -0.327 61.984 62.300 0.017 0.000 0.901 3 V CB 2.143 33.973 31.823 0.011 0.000 1.003 3 V HN 0.962 nan 8.190 nan 0.000 0.425 4 G N 2.890 111.706 108.800 0.027 0.000 2.682 4 G HA2 0.633 4.593 3.960 -0.001 0.000 0.290 4 G HA3 0.633 4.593 3.960 -0.001 0.000 0.290 4 G C -1.686 173.235 174.900 0.035 0.000 1.425 4 G CA -0.877 44.246 45.100 0.038 0.000 0.807 4 G HN 0.606 nan 8.290 nan 0.000 0.482 5 L N 1.763 123.014 121.223 0.046 0.000 2.295 5 L HA 0.272 4.612 4.340 -0.001 0.000 0.288 5 L C 1.314 178.213 176.870 0.049 0.000 1.079 5 L CA -0.471 54.401 54.840 0.053 0.000 0.830 5 L CB 0.924 43.028 42.059 0.075 0.000 1.200 5 L HN 0.432 nan 8.230 nan 0.000 0.438 6 L N 1.853 123.100 121.223 0.040 0.000 2.131 6 L HA 0.008 4.348 4.340 -0.001 0.000 0.206 6 L C 1.000 177.892 176.870 0.038 0.000 1.087 6 L CA 0.697 55.558 54.840 0.035 0.000 0.767 6 L CB -0.195 41.879 42.059 0.025 0.000 0.917 6 L HN 0.785 nan 8.230 nan 0.000 0.441 7 S N -2.121 113.605 115.700 0.043 0.000 2.615 7 S HA 0.596 5.065 4.470 -0.001 0.000 0.269 7 S C -1.113 173.520 174.600 0.055 0.000 1.161 7 S CA -0.810 57.416 58.200 0.043 0.000 0.817 7 S CB 2.461 65.682 63.200 0.034 0.000 1.131 7 S HN -0.158 nan 8.310 nan 0.000 0.467 8 V N 0.242 120.185 119.914 0.049 0.000 2.735 8 V HA 0.913 5.033 4.120 -0.001 0.000 0.310 8 V C -0.062 176.056 176.094 0.040 0.000 1.061 8 V CA 0.329 62.659 62.300 0.050 0.000 0.913 8 V CB 1.694 33.544 31.823 0.044 0.000 1.005 8 V HN 1.573 nan 8.190 nan 0.000 0.428 9 G N 3.970 112.796 108.800 0.042 0.000 2.662 9 G HA2 0.820 4.780 3.960 -0.001 0.000 0.302 9 G HA3 0.820 4.780 3.960 -0.001 0.000 0.302 9 G C -1.080 173.850 174.900 0.050 0.000 1.389 9 G CA -0.104 45.022 45.100 0.044 0.000 0.998 9 G HN 1.346 nan 8.290 nan 0.000 0.502 10 A N 1.324 124.177 122.820 0.054 0.000 2.365 10 A HA 0.775 5.095 4.320 -0.001 0.000 0.318 10 A C -1.749 175.907 177.584 0.120 0.000 1.091 10 A CA -0.727 51.346 52.037 0.060 0.000 0.763 10 A CB 1.640 20.650 19.000 0.017 0.000 1.248 10 A HN 1.120 nan 8.150 nan 0.000 0.442 11 Y N 1.689 121.994 120.300 0.008 0.000 2.350 11 Y HA 0.670 5.220 4.550 -0.001 0.000 0.338 11 Y C -0.262 175.652 175.900 0.023 0.000 0.961 11 Y CA -0.642 57.467 58.100 0.015 0.000 1.100 11 Y CB 1.453 39.923 38.460 0.017 0.000 1.179 11 Y HN 0.686 nan 8.280 nan 0.000 0.454 12 R N 7.063 127.095 120.500 -0.780 0.000 2.451 12 R HA 0.406 4.746 4.340 -0.001 0.000 0.307 12 R C -2.774 173.050 176.300 -0.793 0.000 0.965 12 R CA -1.985 53.769 56.100 -0.577 0.000 0.865 12 R CB 1.389 31.538 30.300 -0.252 0.000 1.174 12 R HN 0.500 nan 8.270 nan 0.000 0.455 13 P HA -0.052 nan 4.420 nan 0.000 0.266 13 P C 0.864 178.097 177.300 -0.112 0.000 1.193 13 P CA 0.404 63.380 63.100 -0.208 0.000 0.770 13 P CB 0.700 32.427 31.700 0.045 0.000 0.836 14 E N 3.054 123.242 120.200 -0.020 0.000 2.110 14 E HA -0.197 4.152 4.350 -0.001 0.000 0.193 14 E C 1.186 177.787 176.600 0.002 0.000 0.988 14 E CA 1.010 57.406 56.400 -0.007 0.000 0.804 14 E CB -0.448 29.271 29.700 0.032 0.000 0.745 14 E HN 0.431 nan 8.360 nan 0.000 0.458 15 R N 0.453 120.974 120.500 0.035 0.000 2.351 15 R HA 0.278 4.618 4.340 -0.001 0.000 0.318 15 R C -1.006 175.291 176.300 -0.005 0.000 1.055 15 R CA -0.109 56.009 56.100 0.031 0.000 0.968 15 R CB 0.472 30.819 30.300 0.078 0.000 0.974 15 R HN 0.220 nan 8.270 nan 0.000 0.439 16 V N 6.342 126.233 119.914 -0.038 0.000 2.364 16 V HA 0.174 4.293 4.120 -0.001 0.000 0.272 16 V C -0.146 175.880 176.094 -0.113 0.000 1.036 16 V CA -0.585 61.677 62.300 -0.065 0.000 0.880 16 V CB 1.603 33.395 31.823 -0.051 0.000 0.991 16 V HN 0.476 nan 8.190 nan 0.000 0.460 17 V N 5.086 124.881 119.914 -0.199 0.000 2.318 17 V HA 0.313 4.432 4.120 -0.001 0.000 0.271 17 V C 0.741 176.737 176.094 -0.163 0.000 1.030 17 V CA -0.512 61.625 62.300 -0.271 0.000 0.844 17 V CB 1.320 32.761 31.823 -0.637 0.000 1.015 17 V HN 1.000 nan 8.190 nan 0.000 0.460 18 T N 1.277 115.772 114.554 -0.098 0.000 2.860 18 T HA 0.144 4.494 4.350 -0.001 0.000 0.299 18 T C 1.201 175.876 174.700 -0.042 0.000 1.045 18 T CA -0.439 61.631 62.100 -0.050 0.000 1.071 18 T CB 0.723 69.570 68.868 -0.036 0.000 0.985 18 T HN 0.432 nan 8.240 nan 0.000 0.537 19 N N 1.042 119.733 118.700 -0.015 0.000 2.094 19 N HA -0.142 4.598 4.740 -0.001 0.000 0.191 19 N C 1.487 176.993 175.510 -0.007 0.000 1.023 19 N CA 1.682 54.734 53.050 0.003 0.000 0.857 19 N CB -0.730 37.763 38.487 0.010 0.000 1.013 19 N HN 0.875 nan 8.380 nan 0.000 0.426 20 D N 0.471 120.861 120.400 -0.017 0.000 2.144 20 D HA -0.137 4.502 4.640 -0.001 0.000 0.199 20 D C 1.805 178.092 176.300 -0.022 0.000 0.984 20 D CA 0.934 54.923 54.000 -0.019 0.000 0.834 20 D CB 0.045 40.833 40.800 -0.021 0.000 0.955 20 D HN 0.398 nan 8.370 nan 0.000 0.465 21 E N -0.238 119.943 120.200 -0.032 0.000 2.046 21 E HA -0.126 4.224 4.350 -0.001 0.000 0.190 21 E C 2.280 178.861 176.600 -0.033 0.000 0.982 21 E CA 0.510 56.887 56.400 -0.037 0.000 0.800 21 E CB -0.198 29.468 29.700 -0.056 0.000 0.756 21 E HN 0.379 nan 8.360 nan 0.000 0.449 22 I N 0.342 120.891 120.570 -0.035 0.000 2.614 22 I HA -0.147 4.022 4.170 -0.001 0.000 0.258 22 I C 0.949 177.076 176.117 0.017 0.000 1.189 22 I CA 0.306 61.601 61.300 -0.008 0.000 1.462 22 I CB 0.222 38.227 38.000 0.008 0.000 1.092 22 I HN 0.195 nan 8.210 nan 0.000 0.442 23 C N 3.078 122.381 119.300 0.005 0.000 2.687 23 C HA 0.315 4.775 4.460 -0.001 0.000 0.490 23 C C 0.153 175.132 174.990 -0.018 0.000 1.265 23 C CA -0.500 58.516 59.018 -0.004 0.000 1.569 23 C CB -1.981 25.746 27.740 -0.021 0.000 2.080 23 C HN 0.389 nan 8.230 nan 0.000 0.618 30 D N 3.573 123.995 120.400 0.037 0.000 2.092 30 D HA -0.110 4.530 4.640 -0.001 0.000 0.193 30 D C 1.989 178.337 176.300 0.080 0.000 0.994 30 D CA 2.639 56.660 54.000 0.035 0.000 0.828 30 D CB -0.013 40.786 40.800 -0.002 0.000 0.963 30 D HN 0.819 nan 8.370 nan 0.000 0.450 31 E N -0.064 120.189 120.200 0.088 0.000 2.085 31 E HA -0.185 4.165 4.350 -0.001 0.000 0.194 31 E C 2.020 178.694 176.600 0.124 0.000 0.994 31 E CA 1.577 58.045 56.400 0.114 0.000 0.801 31 E CB -1.886 27.866 29.700 0.086 0.000 0.743 31 E HN 0.649 nan 8.360 nan 0.000 0.453 32 W N 0.349 121.616 121.300 -0.055 0.000 2.333 32 W HA -0.134 4.526 4.660 -0.001 0.000 0.316 32 W C 2.229 178.644 176.519 -0.173 0.000 1.215 32 W CA 2.292 59.574 57.345 -0.106 0.000 1.278 32 W CB -0.193 29.191 29.460 -0.125 0.000 1.154 32 W HN 0.273 nan 8.180 nan 0.000 0.486 33 I N -1.079 119.578 120.570 0.145 0.000 2.179 33 I HA -0.341 3.828 4.170 -0.001 0.000 0.242 33 I C 2.303 178.363 176.117 -0.096 0.000 1.088 33 I CA 1.729 62.965 61.300 -0.107 0.000 1.357 33 I CB -0.985 36.934 38.000 -0.135 0.000 1.051 33 I HN 0.051 nan 8.210 nan 0.000 0.409 34 Y N 1.554 121.781 120.300 -0.121 0.000 2.181 34 Y HA -0.294 4.255 4.550 -0.001 0.000 0.288 34 Y C 2.706 178.523 175.900 -0.138 0.000 1.146 34 Y CA 2.115 60.148 58.100 -0.112 0.000 1.164 34 Y CB -0.236 38.173 38.460 -0.084 0.000 0.982 34 Y HN 0.057 nan 8.280 nan 0.000 0.515 35 T N 0.235 114.643 114.554 -0.243 0.000 2.746 35 T HA -0.166 4.183 4.350 -0.001 0.000 0.267 35 T C 1.716 176.191 174.700 -0.375 0.000 1.039 35 T CA 1.730 63.627 62.100 -0.338 0.000 1.142 35 T CB -0.162 68.551 68.868 -0.258 0.000 0.866 35 T HN 0.167 nan 8.240 nan 0.000 0.444 36 R N 0.682 120.927 120.500 -0.425 0.000 2.153 36 R HA 0.070 4.410 4.340 -0.001 0.000 0.218 36 R C 2.589 178.762 176.300 -0.211 0.000 1.072 36 R CA 1.462 57.326 56.100 -0.393 0.000 0.990 36 R CB -0.371 29.553 30.300 -0.627 0.000 0.889 36 R HN 0.605 nan 8.270 nan 0.000 0.452 37 T N -6.526 107.915 114.554 -0.188 0.000 2.989 37 T HA 0.293 4.642 4.350 -0.001 0.000 0.250 37 T C 1.437 176.056 174.700 -0.134 0.000 0.981 37 T CA 0.436 62.488 62.100 -0.081 0.000 0.980 37 T CB 0.800 69.694 68.868 0.043 0.000 1.133 37 T HN 0.229 nan 8.240 nan 0.000 0.489 38 G N 1.692 110.339 108.800 -0.254 0.000 2.175 38 G HA2 -0.154 3.805 3.960 -0.001 0.000 0.244 38 G HA3 -0.154 3.805 3.960 -0.001 0.000 0.244 38 G C -0.046 174.855 174.900 0.003 0.000 0.982 38 G CA 0.021 44.940 45.100 -0.301 0.000 0.641 38 G HN 0.683 nan 8.290 nan 0.000 0.527 39 I N 0.359 120.970 120.570 0.068 0.000 2.365 39 I HA 0.393 4.562 4.170 -0.001 0.000 0.291 39 I C 1.241 177.450 176.117 0.155 0.000 1.004 39 I CA -0.432 60.923 61.300 0.091 0.000 1.311 39 I CB 1.542 39.587 38.000 0.076 0.000 1.401 39 I HN 0.011 nan 8.210 nan 0.000 0.491 40 K N 2.476 122.876 120.400 0.001 0.000 2.286 40 K HA 0.157 4.476 4.320 -0.001 0.000 0.203 40 K C 0.378 176.969 176.600 -0.016 0.000 1.078 40 K CA 0.539 56.781 56.287 -0.074 0.000 0.957 40 K CB 0.612 32.959 32.500 -0.254 0.000 1.018 40 K HN 0.816 nan 8.250 nan 0.000 0.484 41 T N -0.264 114.297 114.554 0.011 0.000 2.883 41 T HA 0.546 4.896 4.350 -0.001 0.000 0.296 41 T C -1.142 173.587 174.700 0.048 0.000 1.117 41 T CA -1.123 61.012 62.100 0.057 0.000 1.006 41 T CB 2.385 71.339 68.868 0.144 0.000 1.191 41 T HN 0.136 nan 8.240 nan 0.000 0.508 42 R N 0.108 120.611 120.500 0.005 0.000 2.739 42 R HA 0.593 4.933 4.340 -0.001 0.000 0.271 42 R C -1.418 174.879 176.300 -0.005 0.000 1.010 42 R CA -1.065 55.055 56.100 0.033 0.000 0.897 42 R CB 1.333 31.686 30.300 0.088 0.000 1.236 42 R HN 0.597 nan 8.270 nan 0.000 0.466 43 R N 1.336 121.890 120.500 0.090 0.000 2.368 43 R HA 0.474 4.814 4.340 -0.001 0.000 0.302 43 R C -0.801 175.729 176.300 0.384 0.000 1.002 43 R CA -0.613 55.557 56.100 0.117 0.000 0.929 43 R CB 0.457 30.794 30.300 0.061 0.000 1.073 43 R HN 0.391 nan 8.270 nan 0.000 0.464 44 F N 0.544 120.522 119.950 0.045 0.000 2.458 44 F HA 0.447 4.974 4.527 -0.001 0.000 0.336 44 F C 0.715 176.556 175.800 0.068 0.000 1.114 44 F CA -1.912 56.127 58.000 0.065 0.000 0.987 44 F CB 1.512 40.550 39.000 0.063 0.000 1.130 44 F HN 0.580 nan 8.300 nan 0.000 0.458 45 A N 2.271 125.226 122.820 0.225 0.000 2.425 45 A HA 0.610 4.930 4.320 -0.001 0.000 0.242 45 A C 0.305 177.982 177.584 0.156 0.000 1.077 45 A CA 0.075 52.220 52.037 0.180 0.000 0.781 45 A CB -0.048 19.047 19.000 0.159 0.000 1.020 45 A HN 0.951 nan 8.150 nan 0.000 0.494 46 A N 0.622 123.528 122.820 0.143 0.000 2.366 46 A HA 0.358 4.678 4.320 -0.001 0.000 0.250 46 A C 0.795 178.432 177.584 0.088 0.000 1.099 46 A CA 0.182 52.285 52.037 0.111 0.000 0.794 46 A CB -0.027 19.033 19.000 0.100 0.000 1.056 46 A HN 0.815 nan 8.150 nan 0.000 0.499 47 D N 0.121 120.563 120.400 0.070 0.000 2.178 47 D HA -0.133 4.506 4.640 -0.001 0.000 0.201 47 D C 1.137 177.465 176.300 0.047 0.000 0.980 47 D CA 1.768 55.799 54.000 0.052 0.000 0.842 47 D CB -0.118 40.707 40.800 0.041 0.000 0.948 47 D HN 0.732 nan 8.370 nan 0.000 0.472 48 D N 0.199 120.628 120.400 0.048 0.000 2.349 48 D HA -0.059 4.581 4.640 -0.001 0.000 0.224 48 D C 0.287 176.613 176.300 0.043 0.000 1.029 48 D CA 0.140 54.164 54.000 0.039 0.000 0.879 48 D CB -0.256 40.563 40.800 0.032 0.000 0.906 48 D HN 0.187 nan 8.370 nan 0.000 0.528 49 E N 0.158 120.394 120.200 0.061 0.000 2.283 49 E HA 0.425 4.775 4.350 -0.001 0.000 0.271 49 E C -0.088 176.557 176.600 0.075 0.000 1.031 49 E CA -0.488 55.950 56.400 0.065 0.000 0.868 49 E CB 1.385 31.146 29.700 0.102 0.000 1.094 49 E HN 0.234 nan 8.360 nan 0.000 0.401 50 S N -0.090 115.648 115.700 0.064 0.000 2.697 50 S HA 0.581 5.051 4.470 -0.001 0.000 0.289 50 S C 0.642 175.277 174.600 0.058 0.000 1.149 50 S CA -0.300 57.947 58.200 0.078 0.000 0.850 50 S CB 1.309 64.553 63.200 0.074 0.000 1.151 50 S HN 0.501 nan 8.310 nan 0.000 0.491 51 A N 0.966 123.811 122.820 0.041 0.000 1.883 51 A HA 0.181 4.500 4.320 -0.001 0.000 0.217 51 A C 2.335 179.922 177.584 0.006 0.000 1.186 51 A CA 2.199 54.243 52.037 0.011 0.000 0.624 51 A CB -1.736 17.237 19.000 -0.045 0.000 0.822 51 A HN 1.495 nan 8.150 nan 0.000 0.444 52 A N 0.183 123.013 122.820 0.016 0.000 1.902 52 A HA -0.098 4.222 4.320 -0.001 0.000 0.217 52 A C 2.547 180.111 177.584 -0.033 0.000 1.181 52 A CA 2.466 54.490 52.037 -0.022 0.000 0.623 52 A CB -1.001 17.994 19.000 -0.008 0.000 0.818 52 A HN 1.045 nan 8.150 nan 0.000 0.443 53 S N -0.349 115.335 115.700 -0.026 0.000 2.383 53 S HA -0.151 4.319 4.470 -0.001 0.000 0.227 53 S C 2.035 176.553 174.600 -0.138 0.000 1.026 53 S CA 1.681 59.840 58.200 -0.068 0.000 0.981 53 S CB -0.598 62.571 63.200 -0.053 0.000 0.818 53 S HN 0.502 nan 8.310 nan 0.000 0.472 54 M N 1.478 121.015 119.600 -0.106 0.000 2.175 54 M HA 0.085 4.565 4.480 -0.001 0.000 0.264 54 M C 2.753 179.014 176.300 -0.064 0.000 1.063 54 M CA 1.309 56.526 55.300 -0.139 0.000 1.119 54 M CB -0.738 31.927 32.600 0.110 0.000 1.377 54 M HN 0.554 nan 8.290 nan 0.000 0.415 55 A N 0.186 122.989 122.820 -0.028 0.000 1.902 55 A HA -0.149 4.171 4.320 -0.001 0.000 0.217 55 A C 2.205 179.766 177.584 -0.039 0.000 1.181 55 A CA 2.242 54.268 52.037 -0.017 0.000 0.623 55 A CB -1.122 17.861 19.000 -0.028 0.000 0.818 55 A HN 0.436 nan 8.150 nan 0.000 0.443 56 T N -0.546 113.968 114.554 -0.067 0.000 2.708 56 T HA -0.132 4.218 4.350 -0.001 0.000 0.266 56 T C 1.934 176.587 174.700 -0.078 0.000 1.037 56 T CA 1.728 63.787 62.100 -0.069 0.000 1.146 56 T CB -0.223 68.601 68.868 -0.073 0.000 0.865 56 T HN 0.627 nan 8.240 nan 0.000 0.435 57 E N 1.554 121.668 120.200 -0.142 0.000 2.077 57 E HA -0.033 4.317 4.350 -0.001 0.000 0.193 57 E C 2.210 178.789 176.600 -0.035 0.000 0.989 57 E CA 1.392 57.700 56.400 -0.154 0.000 0.800 57 E CB -0.600 28.847 29.700 -0.422 0.000 0.746 57 E HN 0.422 nan 8.360 nan 0.000 0.452 58 A N -0.114 122.710 122.820 0.007 0.000 1.902 58 A HA -0.213 4.106 4.320 -0.001 0.000 0.217 58 A C 2.600 180.205 177.584 0.035 0.000 1.181 58 A CA 1.579 53.655 52.037 0.065 0.000 0.623 58 A CB -1.077 17.972 19.000 0.081 0.000 0.818 58 A HN 0.505 nan 8.150 nan 0.000 0.443 59 C N -1.105 118.202 119.300 0.011 0.000 2.429 59 C HA -0.068 4.392 4.460 -0.001 0.000 0.277 59 C C 2.840 177.832 174.990 0.004 0.000 1.262 59 C CA 1.003 60.024 59.018 0.005 0.000 1.733 59 C CB -1.333 26.400 27.740 -0.012 0.000 2.010 59 C HN 0.595 nan 8.230 nan 0.000 0.483 60 R N 0.453 120.951 120.500 -0.004 0.000 2.091 60 R HA -0.133 4.207 4.340 -0.001 0.000 0.238 60 R C 2.406 178.713 176.300 0.012 0.000 1.136 60 R CA 1.464 57.563 56.100 -0.001 0.000 0.959 60 R CB -0.278 30.016 30.300 -0.010 0.000 0.856 60 R HN 0.599 nan 8.270 nan 0.000 0.437 61 R N -0.036 120.479 120.500 0.024 0.000 2.090 61 R HA -0.009 4.330 4.340 -0.001 0.000 0.228 61 R C 2.339 178.658 176.300 0.031 0.000 1.110 61 R CA 1.159 57.280 56.100 0.034 0.000 0.973 61 R CB -0.292 30.040 30.300 0.054 0.000 0.869 61 R HN 0.187 nan 8.270 nan 0.000 0.440 62 A N 1.360 124.199 122.820 0.032 0.000 1.902 62 A HA -0.138 4.181 4.320 -0.001 0.000 0.217 62 A C 2.161 179.759 177.584 0.024 0.000 1.181 62 A CA 1.187 53.243 52.037 0.032 0.000 0.623 62 A CB -0.566 18.456 19.000 0.037 0.000 0.818 62 A HN 0.171 nan 8.150 nan 0.000 0.443 63 L N -0.831 120.402 121.223 0.017 0.000 2.017 63 L HA -0.181 4.159 4.340 -0.001 0.000 0.208 63 L C 2.945 179.822 176.870 0.012 0.000 1.073 63 L CA 1.626 56.473 54.840 0.011 0.000 0.745 63 L CB -0.509 41.553 42.059 0.004 0.000 0.894 63 L HN 0.503 nan 8.230 nan 0.000 0.432 64 S N 0.017 115.725 115.700 0.014 0.000 2.368 64 S HA -0.164 4.306 4.470 -0.001 0.000 0.225 64 S C 1.808 176.418 174.600 0.016 0.000 1.030 64 S CA 1.508 59.716 58.200 0.014 0.000 0.999 64 S CB -0.212 62.997 63.200 0.016 0.000 0.844 64 S HN 0.430 nan 8.310 nan 0.000 0.459 65 N N 1.455 120.167 118.700 0.020 0.000 2.309 65 N HA 0.082 4.822 4.740 -0.001 0.000 0.182 65 N C 1.508 177.030 175.510 0.021 0.000 1.018 65 N CA 1.104 54.167 53.050 0.021 0.000 0.876 65 N CB -0.529 37.973 38.487 0.025 0.000 0.972 65 N HN 0.512 nan 8.380 nan 0.000 0.434 66 A N -0.094 122.738 122.820 0.020 0.000 2.218 66 A HA 0.378 4.698 4.320 -0.001 0.000 0.209 66 A C 1.318 178.910 177.584 0.013 0.000 1.168 66 A CA 0.678 52.726 52.037 0.018 0.000 0.804 66 A CB -0.331 18.679 19.000 0.017 0.000 0.834 66 A HN 0.256 nan 8.150 nan 0.000 0.482 67 G N -0.675 108.132 108.800 0.012 0.000 2.256 67 G HA2 -0.187 3.772 3.960 -0.001 0.000 0.272 67 G HA3 -0.187 3.772 3.960 -0.001 0.000 0.272 67 G C -0.210 174.694 174.900 0.006 0.000 1.076 67 G CA 0.573 45.679 45.100 0.009 0.000 0.882 67 G HN 0.534 nan 8.290 nan 0.000 0.497 68 L N -0.180 121.047 121.223 0.006 0.000 2.371 68 L HA 0.787 5.127 4.340 -0.001 0.000 0.262 68 L C 0.733 177.604 176.870 0.001 0.000 1.006 68 L CA -0.677 54.165 54.840 0.003 0.000 0.818 68 L CB 2.225 44.286 42.059 0.002 0.000 1.354 68 L HN 0.370 nan 8.230 nan 0.000 0.415 69 S N 0.086 115.785 115.700 -0.001 0.000 2.722 69 S HA 0.570 5.039 4.470 -0.001 0.000 0.292 69 S C 0.902 175.499 174.600 -0.006 0.000 1.135 69 S CA -0.071 58.128 58.200 -0.003 0.000 1.003 69 S CB 1.764 64.962 63.200 -0.003 0.000 1.067 69 S HN 0.721 nan 8.310 nan 0.000 0.546 70 A N 0.843 123.658 122.820 -0.008 0.000 2.024 70 A HA 0.142 4.461 4.320 -0.001 0.000 0.220 70 A C 2.245 179.822 177.584 -0.011 0.000 1.164 70 A CA 1.694 53.724 52.037 -0.011 0.000 0.643 70 A CB -1.588 17.404 19.000 -0.013 0.000 0.806 70 A HN 1.361 nan 8.150 nan 0.000 0.451 71 A N -0.207 122.607 122.820 -0.009 0.000 2.070 71 A HA -0.144 4.175 4.320 -0.001 0.000 0.220 71 A C 1.583 179.162 177.584 -0.008 0.000 1.159 71 A CA 1.552 53.584 52.037 -0.008 0.000 0.656 71 A CB -0.373 18.623 19.000 -0.007 0.000 0.800 71 A HN 0.503 nan 8.150 nan 0.000 0.453 72 D N -0.306 120.090 120.400 -0.008 0.000 2.347 72 D HA 0.033 4.673 4.640 -0.001 0.000 0.215 72 D C 0.335 176.630 176.300 -0.010 0.000 0.976 72 D CA 0.418 54.413 54.000 -0.007 0.000 0.884 72 D CB 0.081 40.877 40.800 -0.005 0.000 0.915 72 D HN 0.261 nan 8.370 nan 0.000 0.526 73 I N 1.677 122.239 120.570 -0.013 0.000 2.396 73 I HA 0.039 4.209 4.170 -0.001 0.000 0.292 73 I C 1.019 177.124 176.117 -0.020 0.000 0.999 73 I CA -0.086 61.203 61.300 -0.018 0.000 1.310 73 I CB 1.464 39.450 38.000 -0.022 0.000 1.404 73 I HN -0.228 nan 8.210 nan 0.000 0.496 74 D N 3.895 124.282 120.400 -0.022 0.000 2.392 74 D HA 0.230 4.870 4.640 -0.001 0.000 0.206 74 D C 0.888 177.171 176.300 -0.029 0.000 1.046 74 D CA 0.514 54.502 54.000 -0.020 0.000 0.865 74 D CB 1.482 42.274 40.800 -0.014 0.000 0.969 74 D HN 0.735 nan 8.370 nan 0.000 0.509 75 G N -0.229 108.544 108.800 -0.045 0.000 2.547 75 G HA2 0.437 4.397 3.960 -0.001 0.000 0.291 75 G HA3 0.437 4.397 3.960 -0.001 0.000 0.291 75 G C -2.075 172.761 174.900 -0.106 0.000 1.471 75 G CA -0.464 44.592 45.100 -0.074 0.000 0.798 75 G HN -0.007 nan 8.290 nan 0.000 0.504 76 V N 0.868 120.687 119.914 -0.158 0.000 2.668 76 V HA 0.685 4.805 4.120 -0.001 0.000 0.304 76 V C -1.087 174.826 176.094 -0.303 0.000 1.071 76 V CA -0.797 61.398 62.300 -0.176 0.000 0.894 76 V CB 1.321 33.073 31.823 -0.118 0.000 1.008 76 V HN 0.679 nan 8.190 nan 0.000 0.425 77 I N 6.912 127.293 120.570 -0.314 0.000 2.339 77 I HA 0.476 4.646 4.170 -0.001 0.000 0.290 77 I C -0.371 175.628 176.117 -0.196 0.000 0.994 77 I CA -0.875 60.178 61.300 -0.411 0.000 1.191 77 I CB 1.913 39.643 38.000 -0.449 0.000 1.343 77 I HN 0.295 nan 8.210 nan 0.000 0.458 78 V N 5.015 124.830 119.914 -0.165 0.000 2.364 78 V HA 0.261 4.380 4.120 -0.001 0.000 0.272 78 V C 0.310 176.387 176.094 -0.029 0.000 1.036 78 V CA -0.296 61.954 62.300 -0.083 0.000 0.880 78 V CB 1.407 33.162 31.823 -0.113 0.000 0.991 78 V HN 0.753 nan 8.190 nan 0.000 0.460 79 T N 4.072 118.640 114.554 0.024 0.000 2.758 79 T HA 0.642 4.992 4.350 -0.001 0.000 0.285 79 T C -0.429 174.300 174.700 0.049 0.000 0.981 79 T CA -0.080 62.056 62.100 0.061 0.000 0.965 79 T CB 1.048 69.986 68.868 0.117 0.000 0.927 79 T HN 0.924 nan 8.240 nan 0.000 0.448 80 T N 3.464 118.035 114.554 0.028 0.000 2.786 80 T HA 0.416 4.765 4.350 -0.001 0.000 0.316 80 T C -0.487 174.212 174.700 -0.002 0.000 1.503 80 T CA -0.689 61.413 62.100 0.003 0.000 1.019 80 T CB 1.203 70.053 68.868 -0.031 0.000 1.415 80 T HN 0.546 nan 8.240 nan 0.000 0.496 81 N N 0.731 119.416 118.700 -0.026 0.000 2.159 81 N HA 0.123 4.862 4.740 -0.001 0.000 0.217 81 N C 0.380 175.835 175.510 -0.092 0.000 1.223 81 N CA 0.296 53.331 53.050 -0.026 0.000 0.896 81 N CB 1.190 39.673 38.487 -0.008 0.000 1.064 81 N HN 0.763 nan 8.380 nan 0.000 0.518 82 T N -2.668 111.750 114.554 -0.226 0.000 3.415 82 T HA 0.122 4.472 4.350 -0.001 0.000 0.282 82 T C -0.373 173.733 174.700 -0.990 0.000 1.007 82 T CA -0.395 61.304 62.100 -0.667 0.000 0.958 82 T CB -0.582 68.038 68.868 -0.412 0.000 1.171 82 T HN 0.026 nan 8.240 nan 0.000 0.500 83 H N 0.996 119.708 119.070 -0.597 0.000 2.846 83 H HA 0.408 4.964 4.556 -0.000 0.000 0.278 83 H C -0.308 174.797 175.328 -0.371 0.000 1.117 83 H CA -1.642 54.146 56.048 -0.433 0.000 1.406 83 H CB -0.219 29.428 29.762 -0.190 0.000 1.445 83 H HN 0.386 nan 8.280 nan 0.000 0.469 84 F N 5.660 125.415 119.950 -0.326 0.000 2.757 84 F HA 0.196 4.723 4.527 -0.000 0.000 0.292 84 F C -0.260 175.266 175.800 -0.458 0.000 1.204 84 F CA -0.210 57.592 58.000 -0.330 0.000 1.417 84 F CB -0.005 38.835 39.000 -0.266 0.000 1.001 84 F HN 0.257 nan 8.300 nan 0.000 0.508 85 L N 0.199 121.145 121.223 -0.461 0.000 2.410 85 L HA 0.297 4.637 4.340 -0.001 0.000 0.270 85 L C 0.924 177.689 176.870 -0.174 0.000 0.983 85 L CA -0.806 53.835 54.840 -0.332 0.000 0.822 85 L CB 1.971 43.821 42.059 -0.348 0.000 1.285 85 L HN -0.090 nan 8.230 nan 0.000 0.409 86 Q N 0.304 120.050 119.800 -0.090 0.000 2.135 86 Q HA -0.016 4.323 4.340 -0.001 0.000 0.204 86 Q C 0.519 176.539 176.000 0.033 0.000 0.981 86 Q CA 1.094 56.894 55.803 -0.004 0.000 0.856 86 Q CB 0.173 28.911 28.738 -0.001 0.000 0.902 86 Q HN 0.701 nan 8.270 nan 0.000 0.425 87 T N 0.116 114.681 114.554 0.018 0.000 2.830 87 T HA 0.362 4.712 4.350 -0.001 0.000 0.322 87 T C -2.761 171.964 174.700 0.041 0.000 1.501 87 T CA -1.263 60.870 62.100 0.053 0.000 1.036 87 T CB 1.857 70.745 68.868 0.033 0.000 1.379 87 T HN -0.118 nan 8.240 nan 0.000 0.493 88 P HA 0.384 nan 4.420 nan 0.000 0.274 88 P C -2.711 174.695 177.300 0.178 0.000 1.237 88 P CA -1.215 61.941 63.100 0.093 0.000 0.793 88 P CB -0.374 31.364 31.700 0.063 0.000 0.977 89 P HA 0.026 nan 4.420 nan 0.000 0.272 89 P C 0.449 177.643 177.300 -0.177 0.000 1.240 89 P CA -0.076 63.012 63.100 -0.021 0.000 0.791 89 P CB 0.479 32.174 31.700 -0.009 0.000 0.978 90 A N 2.108 124.617 122.820 -0.519 0.000 1.873 90 A HA -0.054 4.266 4.320 -0.001 0.000 0.215 90 A C 2.282 179.747 177.584 -0.198 0.000 1.186 90 A CA 2.053 53.821 52.037 -0.448 0.000 0.616 90 A CB -1.684 16.971 19.000 -0.575 0.000 0.823 90 A HN 0.573 nan 8.150 nan 0.000 0.442 91 A N 0.571 123.292 122.820 -0.165 0.000 1.896 91 A HA -0.175 4.144 4.320 -0.001 0.000 0.220 91 A C 0.274 177.809 177.584 -0.082 0.000 1.206 91 A CA 2.335 54.300 52.037 -0.119 0.000 0.647 91 A CB -1.933 16.994 19.000 -0.122 0.000 0.828 91 A HN 0.473 nan 8.150 nan 0.000 0.455 92 P HA -0.111 nan 4.420 nan 0.000 0.217 92 P C 1.646 178.925 177.300 -0.034 0.000 1.150 92 P CA 1.336 64.415 63.100 -0.035 0.000 0.832 92 P CB -0.208 31.482 31.700 -0.016 0.000 0.787 93 M N -1.249 118.328 119.600 -0.038 0.000 2.086 93 M HA -0.122 4.358 4.480 -0.001 0.000 0.261 93 M C 1.997 178.274 176.300 -0.038 0.000 1.067 93 M CA 1.585 56.867 55.300 -0.029 0.000 1.116 93 M CB -1.103 31.486 32.600 -0.018 0.000 1.348 93 M HN -0.207 nan 8.290 nan 0.000 0.407 94 V N 0.755 120.637 119.914 -0.055 0.000 2.287 94 V HA -0.288 3.831 4.120 -0.001 0.000 0.248 94 V C 2.716 178.782 176.094 -0.046 0.000 1.053 94 V CA 2.141 64.408 62.300 -0.055 0.000 1.027 94 V CB -1.317 30.465 31.823 -0.069 0.000 0.646 94 V HN 0.537 nan 8.190 nan 0.000 0.447 95 A N -0.063 122.729 122.820 -0.048 0.000 1.917 95 A HA -0.199 4.120 4.320 -0.001 0.000 0.219 95 A C 2.416 179.983 177.584 -0.030 0.000 1.182 95 A CA 2.481 54.494 52.037 -0.040 0.000 0.633 95 A CB -0.852 18.124 19.000 -0.040 0.000 0.819 95 A HN 0.608 nan 8.150 nan 0.000 0.448 96 A N -0.743 122.061 122.820 -0.026 0.000 1.873 96 A HA -0.042 4.278 4.320 -0.001 0.000 0.215 96 A C 2.432 180.003 177.584 -0.021 0.000 1.186 96 A CA 1.984 54.009 52.037 -0.020 0.000 0.616 96 A CB -0.945 18.046 19.000 -0.016 0.000 0.823 96 A HN 0.466 nan 8.150 nan 0.000 0.442 97 S N 0.042 115.727 115.700 -0.025 0.000 2.383 97 S HA -0.108 4.362 4.470 -0.001 0.000 0.229 97 S C 1.627 176.211 174.600 -0.026 0.000 1.030 97 S CA 1.466 59.650 58.200 -0.026 0.000 1.002 97 S CB -0.442 62.739 63.200 -0.033 0.000 0.829 97 S HN 0.501 nan 8.310 nan 0.000 0.467 98 L N 0.516 121.722 121.223 -0.027 0.000 2.478 98 L HA 0.122 4.462 4.340 -0.001 0.000 0.223 98 L C 1.715 178.574 176.870 -0.019 0.000 1.140 98 L CA 0.501 55.327 54.840 -0.024 0.000 0.842 98 L CB -0.648 41.395 42.059 -0.026 0.000 0.953 98 L HN 0.528 nan 8.230 nan 0.000 0.452 99 G N 0.106 108.895 108.800 -0.018 0.000 2.132 99 G HA2 -0.235 3.724 3.960 -0.001 0.000 0.234 99 G HA3 -0.235 3.724 3.960 -0.001 0.000 0.234 99 G C 0.330 175.221 174.900 -0.014 0.000 0.989 99 G CA 0.069 45.160 45.100 -0.014 0.000 0.676 99 G HN 0.464 nan 8.290 nan 0.000 0.522 100 A N 0.295 123.105 122.820 -0.017 0.000 3.113 100 A HA 0.652 4.971 4.320 -0.001 0.000 0.307 100 A C 1.421 178.994 177.584 -0.018 0.000 1.025 100 A CA 0.840 52.867 52.037 -0.017 0.000 1.012 100 A CB -0.107 18.881 19.000 -0.019 0.000 1.085 100 A HN 0.867 nan 8.150 nan 0.000 0.519 101 K N -0.661 119.730 120.400 -0.015 0.000 2.211 101 K HA -0.107 4.213 4.320 -0.001 0.000 0.204 101 K C 1.324 177.917 176.600 -0.012 0.000 1.047 101 K CA 1.957 58.236 56.287 -0.014 0.000 0.935 101 K CB -0.205 32.289 32.500 -0.011 0.000 0.728 101 K HN 0.354 nan 8.250 nan 0.000 0.452 102 G N 2.250 111.043 108.800 -0.010 0.000 2.777 102 G HA2 0.090 4.049 3.960 -0.001 0.000 0.211 102 G HA3 0.090 4.049 3.960 -0.001 0.000 0.211 102 G C 0.811 175.706 174.900 -0.008 0.000 1.149 102 G CA -0.001 45.095 45.100 -0.007 0.000 0.785 102 G HN 0.479 nan 8.290 nan 0.000 0.536 103 I N -0.028 120.534 120.570 -0.014 0.000 2.779 103 I HA 0.491 4.661 4.170 -0.001 0.000 0.285 103 I C 0.585 176.692 176.117 -0.017 0.000 1.134 103 I CA -1.260 60.030 61.300 -0.017 0.000 1.398 103 I CB 0.740 38.725 38.000 -0.025 0.000 1.404 103 I HN -0.031 nan 8.210 nan 0.000 0.587 104 L N 3.788 125.004 121.223 -0.011 0.000 2.473 104 L HA 0.890 5.229 4.340 -0.001 0.000 0.268 104 L C 0.304 177.152 176.870 -0.037 0.000 1.215 104 L CA 0.417 55.258 54.840 0.002 0.000 0.823 104 L CB -0.115 41.961 42.059 0.028 0.000 1.099 104 L HN 1.030 nan 8.230 nan 0.000 0.483 105 G N 0.881 109.671 108.800 -0.016 0.000 2.377 105 G HA2 0.527 4.486 3.960 -0.001 0.000 0.297 105 G HA3 0.527 4.486 3.960 -0.001 0.000 0.297 105 G C -1.538 173.357 174.900 -0.008 0.000 1.547 105 G CA -0.369 44.644 45.100 -0.145 0.000 0.833 105 G HN 1.186 nan 8.290 nan 0.000 0.583 106 F N -1.278 118.650 119.950 -0.038 0.000 2.711 106 F HA 0.790 5.317 4.527 -0.001 0.000 0.313 106 F C -1.395 174.372 175.800 -0.054 0.000 1.141 106 F CA -1.431 56.543 58.000 -0.043 0.000 0.941 106 F CB 1.203 40.182 39.000 -0.035 0.000 1.349 106 F HN 0.327 nan 8.300 nan 0.000 0.464 107 D N 1.796 122.325 120.400 0.215 0.000 2.175 107 D HA 0.533 5.172 4.640 -0.001 0.000 0.248 107 D C -1.156 175.275 176.300 0.219 0.000 1.047 107 D CA -0.031 54.035 54.000 0.110 0.000 0.883 107 D CB 2.248 43.051 40.800 0.005 0.000 1.180 107 D HN 0.749 nan 8.370 nan 0.000 0.438 108 L N 0.945 122.263 121.223 0.159 0.000 2.356 108 L HA 0.473 4.812 4.340 -0.001 0.000 0.277 108 L C -1.029 175.888 176.870 0.079 0.000 0.996 108 L CA -0.297 54.631 54.840 0.146 0.000 0.822 108 L CB 1.351 43.531 42.059 0.202 0.000 1.256 108 L HN 0.184 nan 8.230 nan 0.000 0.413 109 S N 3.802 119.528 115.700 0.044 0.000 2.596 109 S HA 0.745 5.215 4.470 -0.001 0.000 0.318 109 S C -0.037 174.577 174.600 0.023 0.000 1.097 109 S CA -0.244 57.978 58.200 0.037 0.000 1.080 109 S CB 1.696 64.914 63.200 0.030 0.000 0.991 109 S HN 0.716 nan 8.310 nan 0.000 0.471 110 A N 2.516 125.375 122.820 0.065 0.000 2.897 110 A HA 0.693 5.013 4.320 -0.001 0.000 0.230 110 A C 0.912 178.564 177.584 0.113 0.000 0.896 110 A CA -0.001 52.093 52.037 0.096 0.000 1.114 110 A CB -0.671 18.456 19.000 0.211 0.000 1.230 110 A HN 1.429 nan 8.150 nan 0.000 0.481 111 G N -0.208 108.629 108.800 0.061 0.000 2.596 111 G HA2 -0.382 3.577 3.960 -0.001 0.000 0.295 111 G HA3 -0.382 3.577 3.960 -0.001 0.000 0.295 111 G C 0.909 175.816 174.900 0.012 0.000 1.240 111 G CA 0.510 45.632 45.100 0.037 0.000 0.985 111 G HN 1.237 nan 8.290 nan 0.000 0.555 112 C N 1.262 120.524 119.300 -0.062 0.000 2.454 112 C HA 0.699 5.158 4.460 -0.001 0.000 0.321 112 C C 2.053 176.909 174.990 -0.224 0.000 1.299 112 C CA 0.534 59.385 59.018 -0.277 0.000 1.683 112 C CB -1.329 26.027 27.740 -0.640 0.000 1.772 112 C HN 1.253 nan 8.230 nan 0.000 0.596 113 A N 0.263 123.086 122.820 0.004 0.000 2.508 113 A HA 0.491 4.810 4.320 -0.001 0.000 0.250 113 A C 2.023 179.709 177.584 0.170 0.000 1.208 113 A CA 0.709 52.793 52.037 0.078 0.000 0.960 113 A CB -0.493 18.578 19.000 0.119 0.000 1.099 113 A HN 0.473 nan 8.150 nan 0.000 0.542 114 G N -0.388 108.536 108.800 0.206 0.000 2.462 114 G HA2 -0.230 3.730 3.960 -0.001 0.000 0.220 114 G HA3 -0.230 3.730 3.960 -0.001 0.000 0.220 114 G C 1.280 176.313 174.900 0.223 0.000 1.121 114 G CA 1.357 46.606 45.100 0.248 0.000 0.758 114 G HN 0.489 nan 8.290 nan 0.000 0.559 115 F N 2.219 122.205 119.950 0.060 0.000 2.113 115 F HA 0.066 4.593 4.527 -0.001 0.000 0.297 115 F C 2.559 178.384 175.800 0.043 0.000 1.103 115 F CA 1.649 59.673 58.000 0.041 0.000 1.248 115 F CB -0.468 38.542 39.000 0.016 0.000 0.999 115 F HN 0.100 nan 8.300 nan 0.000 0.475 116 G N -1.208 107.603 108.800 0.020 0.000 2.422 116 G HA2 -0.296 3.664 3.960 -0.001 0.000 0.218 116 G HA3 -0.296 3.664 3.960 -0.001 0.000 0.218 116 G C 1.429 176.253 174.900 -0.126 0.000 1.146 116 G CA 0.943 45.979 45.100 -0.107 0.000 0.769 116 G HN 0.406 nan 8.290 nan 0.000 0.547 117 Y N 1.260 121.544 120.300 -0.026 0.000 2.145 117 Y HA 0.043 4.592 4.550 -0.001 0.000 0.286 117 Y C 3.115 178.990 175.900 -0.041 0.000 1.145 117 Y CA 0.680 58.769 58.100 -0.018 0.000 1.148 117 Y CB -0.590 37.875 38.460 0.010 0.000 0.981 117 Y HN 0.261 nan 8.280 nan 0.000 0.507 118 A N -0.367 122.504 122.820 0.085 0.000 1.930 118 A HA -0.114 4.205 4.320 -0.001 0.000 0.217 118 A C 2.339 179.844 177.584 -0.132 0.000 1.175 118 A CA 1.137 53.168 52.037 -0.009 0.000 0.627 118 A CB -1.009 17.969 19.000 -0.037 0.000 0.815 118 A HN 0.474 nan 8.150 nan 0.000 0.443 119 L N -0.517 120.520 121.223 -0.310 0.000 1.989 119 L HA -0.174 4.165 4.340 -0.001 0.000 0.211 119 L C 2.675 179.466 176.870 -0.132 0.000 1.071 119 L CA 1.750 56.398 54.840 -0.321 0.000 0.749 119 L CB -0.873 40.891 42.059 -0.493 0.000 0.890 119 L HN 0.472 nan 8.230 nan 0.000 0.431 120 G N -0.950 107.804 108.800 -0.077 0.000 2.476 120 G HA2 -0.343 3.617 3.960 -0.001 0.000 0.218 120 G HA3 -0.343 3.617 3.960 -0.001 0.000 0.218 120 G C 1.645 176.560 174.900 0.025 0.000 1.164 120 G CA 0.943 46.040 45.100 -0.006 0.000 0.768 120 G HN 0.583 nan 8.290 nan 0.000 0.560 121 A N 1.121 123.974 122.820 0.054 0.000 1.902 121 A HA 0.232 4.551 4.320 -0.001 0.000 0.217 121 A C 2.849 180.466 177.584 0.056 0.000 1.181 121 A CA 2.441 54.529 52.037 0.085 0.000 0.623 121 A CB -0.876 18.221 19.000 0.161 0.000 0.818 121 A HN 0.859 nan 8.150 nan 0.000 0.443 122 A N -0.052 122.772 122.820 0.007 0.000 1.858 122 A HA 0.122 4.441 4.320 -0.001 0.000 0.216 122 A C 2.567 180.146 177.584 -0.008 0.000 1.190 122 A CA 2.406 54.432 52.037 -0.019 0.000 0.617 122 A CB -1.250 17.712 19.000 -0.063 0.000 0.827 122 A HN 1.159 nan 8.150 nan 0.000 0.443 123 A N -0.024 122.789 122.820 -0.013 0.000 1.892 123 A HA -0.254 4.066 4.320 -0.001 0.000 0.218 123 A C 1.792 179.382 177.584 0.010 0.000 1.188 123 A CA 2.116 54.151 52.037 -0.003 0.000 0.631 123 A CB -0.753 18.244 19.000 -0.005 0.000 0.822 123 A HN 0.498 nan 8.150 nan 0.000 0.447 124 D N -0.901 119.510 120.400 0.018 0.000 2.117 124 D HA -0.167 4.473 4.640 -0.001 0.000 0.197 124 D C 1.912 178.227 176.300 0.026 0.000 0.987 124 D CA 1.567 55.582 54.000 0.025 0.000 0.829 124 D CB -0.358 40.462 40.800 0.034 0.000 0.961 124 D HN 0.545 nan 8.370 nan 0.000 0.460 125 M N 0.015 119.634 119.600 0.032 0.000 2.132 125 M HA -0.117 4.362 4.480 -0.001 0.000 0.263 125 M C 1.996 178.308 176.300 0.020 0.000 1.065 125 M CA 1.211 56.531 55.300 0.034 0.000 1.122 125 M CB 0.078 32.707 32.600 0.049 0.000 1.365 125 M HN -0.065 nan 8.290 nan 0.000 0.411 126 I N -0.421 120.156 120.570 0.011 0.000 2.202 126 I HA -0.273 3.897 4.170 -0.001 0.000 0.242 126 I C 2.369 178.490 176.117 0.006 0.000 1.091 126 I CA 1.161 62.464 61.300 0.005 0.000 1.368 126 I CB -0.428 37.572 38.000 -0.000 0.000 1.058 126 I HN 0.255 nan 8.210 nan 0.000 0.410 127 R N 0.668 121.173 120.500 0.008 0.000 2.152 127 R HA -0.084 4.255 4.340 -0.001 0.000 0.232 127 R C 2.297 178.602 176.300 0.009 0.000 1.117 127 R CA 1.291 57.396 56.100 0.008 0.000 0.981 127 R CB -0.580 29.727 30.300 0.011 0.000 0.870 127 R HN 0.439 nan 8.270 nan 0.000 0.451 128 G N -0.531 108.276 108.800 0.012 0.000 2.534 128 G HA2 0.001 3.961 3.960 -0.001 0.000 0.217 128 G HA3 0.001 3.961 3.960 -0.001 0.000 0.217 128 G C 0.987 175.893 174.900 0.009 0.000 1.128 128 G CA 0.712 45.819 45.100 0.012 0.000 0.784 128 G HN 0.488 nan 8.290 nan 0.000 0.542 129 G N -1.277 107.528 108.800 0.008 0.000 2.176 129 G HA2 -0.135 3.825 3.960 -0.001 0.000 0.232 129 G HA3 -0.135 3.825 3.960 -0.001 0.000 0.232 129 G C 1.274 176.178 174.900 0.008 0.000 0.986 129 G CA 0.623 45.726 45.100 0.006 0.000 0.643 129 G HN 1.073 nan 8.290 nan 0.000 0.522 130 G N -0.192 108.616 108.800 0.013 0.000 2.534 130 G HA2 0.567 4.526 3.960 -0.001 0.000 0.217 130 G HA3 0.567 4.526 3.960 -0.001 0.000 0.217 130 G C 0.661 175.569 174.900 0.014 0.000 1.128 130 G CA 2.140 47.250 45.100 0.017 0.000 0.784 130 G HN 1.921 nan 8.290 nan 0.000 0.542 131 A N -2.301 120.524 122.820 0.008 0.000 2.601 131 A HA 0.772 5.092 4.320 -0.001 0.000 0.291 131 A C 0.314 177.897 177.584 -0.002 0.000 1.075 131 A CA 0.385 52.423 52.037 0.001 0.000 0.671 131 A CB 0.524 19.522 19.000 -0.003 0.000 1.277 131 A HN 0.784 nan 8.150 nan 0.000 0.417 132 A N -0.448 122.368 122.820 -0.006 0.000 2.026 132 A HA 0.588 4.907 4.320 -0.001 0.000 0.201 132 A C 0.706 178.285 177.584 -0.009 0.000 1.318 132 A CA 1.516 53.549 52.037 -0.007 0.000 0.857 132 A CB 0.179 19.175 19.000 -0.007 0.000 0.939 132 A HN 1.057 nan 8.150 nan 0.000 0.476 133 T N 0.464 115.011 114.554 -0.011 0.000 2.921 133 T HA 0.666 5.016 4.350 -0.001 0.000 0.297 133 T C -0.799 173.889 174.700 -0.020 0.000 1.013 133 T CA -0.103 61.990 62.100 -0.013 0.000 0.990 133 T CB 1.437 70.299 68.868 -0.010 0.000 1.023 133 T HN 0.250 nan 8.240 nan 0.000 0.447 134 M N 2.740 122.325 119.600 -0.024 0.000 2.501 134 M HA 0.526 5.006 4.480 -0.001 0.000 0.293 134 M C -1.360 174.918 176.300 -0.037 0.000 1.192 134 M CA -0.841 54.435 55.300 -0.040 0.000 0.886 134 M CB 2.534 35.102 32.600 -0.054 0.000 1.710 134 M HN 0.333 nan 8.290 nan 0.000 0.457 135 L N 2.159 123.353 121.223 -0.048 0.000 2.307 135 L HA 0.626 4.966 4.340 -0.001 0.000 0.282 135 L C -0.973 175.865 176.870 -0.053 0.000 1.051 135 L CA -0.780 54.039 54.840 -0.034 0.000 0.804 135 L CB 1.608 43.648 42.059 -0.032 0.000 1.197 135 L HN 0.375 nan 8.230 nan 0.000 0.431 136 V N 4.480 124.386 119.914 -0.014 0.000 2.444 136 V HA 0.413 4.532 4.120 -0.001 0.000 0.294 136 V C -0.549 175.608 176.094 0.105 0.000 1.022 136 V CA -0.624 61.670 62.300 -0.010 0.000 0.850 136 V CB 2.175 33.948 31.823 -0.082 0.000 0.992 136 V HN 0.432 nan 8.190 nan 0.000 0.426 137 V N 4.818 124.782 119.914 0.083 0.000 2.483 137 V HA 0.831 4.951 4.120 -0.001 0.000 0.297 137 V C 0.416 176.587 176.094 0.128 0.000 1.027 137 V CA -0.044 62.322 62.300 0.109 0.000 0.855 137 V CB 1.718 33.564 31.823 0.039 0.000 0.995 137 V HN 0.933 nan 8.190 nan 0.000 0.424 138 G N 3.670 112.568 108.800 0.163 0.000 2.320 138 G HA2 0.546 4.506 3.960 -0.001 0.000 0.300 138 G HA3 0.546 4.506 3.960 -0.001 0.000 0.300 138 G C -0.298 174.633 174.900 0.052 0.000 1.126 138 G CA -0.042 45.126 45.100 0.113 0.000 0.896 138 G HN 0.877 nan 8.290 nan 0.000 0.436 139 T N 0.768 115.347 114.554 0.041 0.000 2.909 139 T HA 0.627 4.976 4.350 -0.001 0.000 0.299 139 T C -1.506 173.209 174.700 0.025 0.000 1.073 139 T CA -0.563 61.559 62.100 0.036 0.000 0.999 139 T CB 2.149 71.032 68.868 0.023 0.000 1.098 139 T HN 0.454 nan 8.240 nan 0.000 0.477 140 E N 1.855 122.079 120.200 0.040 0.000 2.343 140 E HA 0.355 4.704 4.350 -0.001 0.000 0.286 140 E C -1.515 175.118 176.600 0.055 0.000 0.915 140 E CA -0.449 55.971 56.400 0.033 0.000 0.784 140 E CB 1.507 31.244 29.700 0.060 0.000 1.251 140 E HN 0.516 nan 8.360 nan 0.000 0.407 141 K N 5.229 125.650 120.400 0.036 0.000 2.499 141 K HA 0.324 4.644 4.320 -0.001 0.000 0.215 141 K C 0.073 176.751 176.600 0.131 0.000 1.041 141 K CA -0.056 56.285 56.287 0.090 0.000 1.031 141 K CB 0.199 32.781 32.500 0.136 0.000 1.479 141 K HN 0.571 nan 8.250 nan 0.000 0.518 142 L N 1.226 122.492 121.223 0.070 0.000 2.375 142 L HA -0.075 4.265 4.340 -0.001 0.000 0.215 142 L C 2.131 178.977 176.870 -0.040 0.000 1.108 142 L CA 0.494 55.363 54.840 0.049 0.000 0.830 142 L CB -0.025 42.072 42.059 0.063 0.000 0.959 142 L HN 0.568 nan 8.230 nan 0.000 0.457 143 S N 0.550 116.120 115.700 -0.218 0.000 2.374 143 S HA -0.115 4.355 4.470 -0.001 0.000 0.227 143 S C -0.540 173.909 174.600 -0.253 0.000 1.037 143 S CA 1.052 58.929 58.200 -0.537 0.000 1.024 143 S CB -1.908 60.523 63.200 -1.281 0.000 0.861 143 S HN 0.265 nan 8.310 nan 0.000 0.456 144 P HA 0.067 nan 4.420 nan 0.000 0.237 144 P C 1.381 178.654 177.300 -0.045 0.000 1.178 144 P CA 1.306 64.351 63.100 -0.090 0.000 0.766 144 P CB -0.366 31.243 31.700 -0.151 0.000 0.876 145 T N -4.051 110.505 114.554 0.004 0.000 3.081 145 T HA 0.166 4.516 4.350 -0.001 0.000 0.250 145 T C 0.670 175.468 174.700 0.163 0.000 1.100 145 T CA -0.077 62.053 62.100 0.050 0.000 1.038 145 T CB -0.671 68.220 68.868 0.039 0.000 0.962 145 T HN -0.072 nan 8.240 nan 0.000 0.516 146 I N 2.847 123.482 120.570 0.108 0.000 2.416 146 I HA 0.241 4.411 4.170 -0.001 0.000 0.288 146 I C -0.028 176.038 176.117 -0.086 0.000 1.051 146 I CA -0.580 60.756 61.300 0.060 0.000 1.375 146 I CB 0.758 38.792 38.000 0.058 0.000 1.407 146 I HN 0.084 nan 8.210 nan 0.000 0.516 147 D N 7.531 127.709 120.400 -0.370 0.000 2.365 147 D HA 0.116 4.756 4.640 -0.001 0.000 0.237 147 D C 0.733 176.783 176.300 -0.416 0.000 1.190 147 D CA -0.248 53.215 54.000 -0.893 0.000 0.867 147 D CB 0.900 41.137 40.800 -0.938 0.000 1.050 147 D HN 0.329 nan 8.370 nan 0.000 0.491 148 M N 3.297 122.648 119.600 -0.416 0.000 2.686 148 M HA -0.076 4.404 4.480 -0.001 0.000 0.246 148 M C 0.245 176.299 176.300 -0.410 0.000 1.096 148 M CA 0.546 55.643 55.300 -0.338 0.000 1.076 148 M CB -0.527 31.872 32.600 -0.335 0.000 1.504 148 M HN 0.527 nan 8.290 nan 0.000 0.524 149 Y N -1.358 118.852 120.300 -0.151 0.000 2.467 149 Y HA 0.147 4.697 4.550 -0.001 0.000 0.250 149 Y C 0.773 176.620 175.900 -0.088 0.000 1.155 149 Y CA -0.734 57.306 58.100 -0.100 0.000 1.249 149 Y CB 0.415 38.813 38.460 -0.102 0.000 1.146 149 Y HN 0.055 nan 8.280 nan 0.000 0.524 150 D N 1.617 122.014 120.400 -0.006 0.000 2.393 150 D HA 0.136 4.775 4.640 -0.001 0.000 0.232 150 D C 1.287 177.595 176.300 0.013 0.000 1.192 150 D CA 0.153 54.149 54.000 -0.006 0.000 0.882 150 D CB 0.797 41.567 40.800 -0.050 0.000 1.038 150 D HN 0.379 nan 8.370 nan 0.000 0.499 151 R N 2.560 123.099 120.500 0.064 0.000 2.323 151 R HA 0.099 4.439 4.340 -0.001 0.000 0.198 151 R C 1.764 178.205 176.300 0.234 0.000 0.988 151 R CA 0.984 57.167 56.100 0.138 0.000 1.041 151 R CB -0.690 29.654 30.300 0.073 0.000 0.926 151 R HN 0.490 nan 8.270 nan 0.000 0.476 152 G N 0.393 109.256 108.800 0.106 0.000 2.683 152 G HA2 -0.056 3.903 3.960 -0.001 0.000 0.213 152 G HA3 -0.056 3.903 3.960 -0.001 0.000 0.213 152 G C 0.998 175.819 174.900 -0.132 0.000 1.142 152 G CA 0.872 46.036 45.100 0.107 0.000 0.793 152 G HN 0.733 nan 8.290 nan 0.000 0.534 153 N N -1.405 117.080 118.700 -0.358 0.000 1.941 153 N HA -0.080 4.659 4.740 -0.001 0.000 0.229 153 N C 1.639 176.813 175.510 -0.561 0.000 1.397 153 N CA 0.628 53.386 53.050 -0.486 0.000 0.824 153 N CB -0.932 37.567 38.487 0.020 0.000 1.083 153 N HN 0.178 nan 8.380 nan 0.000 0.488 154 C N 0.149 119.178 119.300 -0.452 0.000 2.419 154 C HA 0.149 4.609 4.460 -0.001 0.000 0.283 154 C C 1.809 176.770 174.990 -0.049 0.000 1.373 154 C CA 0.133 59.070 59.018 -0.134 0.000 1.781 154 C CB -2.037 25.681 27.740 -0.037 0.000 1.886 154 C HN 0.446 nan 8.230 nan 0.000 0.520 155 F N -0.452 119.558 119.950 0.100 0.000 2.765 155 F HA 0.494 5.021 4.527 -0.001 0.000 0.302 155 F C 1.672 177.491 175.800 0.032 0.000 1.111 155 F CA -0.677 57.372 58.000 0.082 0.000 1.359 155 F CB -0.977 38.075 39.000 0.087 0.000 1.097 155 F HN 0.128 nan 8.300 nan 0.000 0.577 156 I N -0.561 119.869 120.570 -0.233 0.000 2.385 156 I HA 0.022 4.191 4.170 -0.001 0.000 0.244 156 I C 0.472 176.416 176.117 -0.289 0.000 1.089 156 I CA 0.341 61.440 61.300 -0.334 0.000 1.410 156 I CB -0.146 37.388 38.000 -0.777 0.000 1.117 156 I HN -0.120 nan 8.210 nan 0.000 0.429 157 F N 1.121 121.113 119.950 0.070 0.000 2.389 157 F HA 0.541 5.067 4.527 -0.001 0.000 0.337 157 F C 0.497 176.409 175.800 0.187 0.000 1.112 157 F CA -0.463 57.597 58.000 0.100 0.000 1.192 157 F CB 0.686 39.722 39.000 0.059 0.000 1.185 157 F HN -0.038 nan 8.300 nan 0.000 0.552 158 A N 1.269 124.304 122.820 0.359 0.000 2.529 158 A HA 0.687 5.007 4.320 -0.001 0.000 0.296 158 A C -1.750 175.967 177.584 0.222 0.000 1.205 158 A CA -0.893 51.349 52.037 0.342 0.000 0.671 158 A CB 1.275 20.459 19.000 0.306 0.000 1.301 158 A HN 0.545 nan 8.150 nan 0.000 0.450 159 D N -0.917 119.614 120.400 0.217 0.000 2.299 159 D HA 0.751 5.390 4.640 -0.001 0.000 0.243 159 D C 0.126 176.503 176.300 0.128 0.000 0.982 159 D CA 0.805 54.894 54.000 0.150 0.000 0.924 159 D CB 1.800 42.684 40.800 0.141 0.000 1.238 159 D HN 1.349 nan 8.370 nan 0.000 0.484 160 G N -1.127 107.744 108.800 0.119 0.000 2.339 160 G HA2 0.604 4.564 3.960 -0.001 0.000 0.302 160 G HA3 0.604 4.564 3.960 -0.001 0.000 0.302 160 G C -1.998 172.974 174.900 0.120 0.000 1.425 160 G CA -0.200 44.964 45.100 0.107 0.000 0.899 160 G HN 0.650 nan 8.290 nan 0.000 0.619 161 A N -1.008 121.897 122.820 0.141 0.000 2.520 161 A HA 1.115 5.435 4.320 -0.001 0.000 0.298 161 A C -0.254 177.383 177.584 0.088 0.000 1.051 161 A CA 0.397 52.502 52.037 0.112 0.000 0.690 161 A CB 1.507 20.587 19.000 0.133 0.000 1.281 161 A HN 2.606 nan 8.150 nan 0.000 0.402 162 A N 0.410 123.252 122.820 0.037 0.000 2.515 162 A HA 0.963 5.283 4.320 -0.001 0.000 0.298 162 A C -0.429 177.176 177.584 0.036 0.000 1.059 162 A CA 0.061 52.110 52.037 0.020 0.000 0.698 162 A CB 1.448 20.424 19.000 -0.041 0.000 1.289 162 A HN 2.542 nan 8.150 nan 0.000 0.404 163 A N 0.776 123.632 122.820 0.060 0.000 2.386 163 A HA 0.817 5.136 4.320 -0.001 0.000 0.311 163 A C -0.280 177.370 177.584 0.110 0.000 1.068 163 A CA -0.153 51.941 52.037 0.095 0.000 0.743 163 A CB 1.282 20.319 19.000 0.062 0.000 1.258 163 A HN 2.199 nan 8.150 nan 0.000 0.429 164 V N -0.141 119.869 119.914 0.161 0.000 2.769 164 V HA 0.838 4.958 4.120 -0.001 0.000 0.312 164 V C -0.296 175.842 176.094 0.073 0.000 1.058 164 V CA -0.821 61.558 62.300 0.132 0.000 0.952 164 V CB 1.404 33.348 31.823 0.201 0.000 1.019 164 V HN 0.630 nan 8.190 nan 0.000 0.445 165 V N 3.708 123.653 119.914 0.051 0.000 2.407 165 V HA 0.463 4.582 4.120 -0.001 0.000 0.278 165 V C 0.003 176.110 176.094 0.023 0.000 1.037 165 V CA -0.354 61.962 62.300 0.026 0.000 0.900 165 V CB 1.483 33.318 31.823 0.021 0.000 0.983 165 V HN 0.771 nan 8.190 nan 0.000 0.459 166 V N 4.562 124.479 119.914 0.005 0.000 2.398 166 V HA 0.935 5.055 4.120 -0.001 0.000 0.286 166 V C 0.594 176.687 176.094 -0.002 0.000 1.026 166 V CA 0.122 62.422 62.300 0.000 0.000 0.868 166 V CB 1.116 32.928 31.823 -0.018 0.000 0.982 166 V HN 1.038 nan 8.190 nan 0.000 0.443 167 G N 2.995 111.797 108.800 0.003 0.000 2.721 167 G HA2 0.528 4.487 3.960 -0.001 0.000 0.296 167 G HA3 0.528 4.487 3.960 -0.001 0.000 0.296 167 G C -1.243 173.657 174.900 0.001 0.000 1.383 167 G CA -0.630 44.470 45.100 0.000 0.000 0.788 167 G HN 0.616 nan 8.290 nan 0.000 0.500 168 E N -0.225 119.972 120.200 -0.005 0.000 2.384 168 E HA 0.456 4.806 4.350 -0.001 0.000 0.266 168 E C 0.058 176.650 176.600 -0.013 0.000 1.012 168 E CA 0.019 56.413 56.400 -0.011 0.000 0.901 168 E CB 0.520 30.209 29.700 -0.019 0.000 0.967 168 E HN 0.591 nan 8.360 nan 0.000 0.435 169 T N 1.130 115.673 114.554 -0.018 0.000 2.906 169 T HA 0.372 4.721 4.350 -0.001 0.000 0.295 169 T C -2.168 172.481 174.700 -0.086 0.000 1.075 169 T CA -1.722 60.366 62.100 -0.020 0.000 1.005 169 T CB 1.500 70.384 68.868 0.027 0.000 1.136 169 T HN 0.211 nan 8.240 nan 0.000 0.498 170 P HA 0.168 nan 4.420 nan 0.000 0.220 170 P C -0.482 176.370 177.300 -0.747 0.000 1.148 170 P CA 0.854 63.688 63.100 -0.443 0.000 0.803 170 P CB -0.047 31.371 31.700 -0.470 0.000 0.782 171 F N -2.638 117.317 119.950 0.009 0.000 2.603 171 F HA 0.427 4.954 4.527 0.001 0.000 0.317 171 F C 0.469 176.275 175.800 0.011 0.000 1.066 171 F CA -1.542 56.463 58.000 0.009 0.000 0.941 171 F CB 0.801 39.807 39.000 0.010 0.000 1.291 171 F HN -0.507 nan 8.300 nan 0.000 0.472 172 Q N 0.917 120.846 119.800 0.215 0.000 2.247 172 Q HA 0.308 4.648 4.340 -0.001 0.000 0.288 172 Q C 0.530 176.596 176.000 0.111 0.000 1.079 172 Q CA 0.700 56.575 55.803 0.121 0.000 0.932 172 Q CB 0.898 29.693 28.738 0.094 0.000 1.133 172 Q HN 0.806 nan 8.270 nan 0.000 0.377 173 G N 3.731 112.580 108.800 0.082 0.000 3.104 173 G HA2 0.280 4.239 3.960 -0.001 0.000 0.237 173 G HA3 0.280 4.239 3.960 -0.001 0.000 0.237 173 G C -0.109 174.824 174.900 0.055 0.000 1.035 173 G CA -0.141 45.003 45.100 0.072 0.000 0.844 173 G HN 0.551 nan 8.290 nan 0.000 0.531 174 I N 1.419 122.016 120.570 0.045 0.000 2.500 174 I HA 0.432 4.601 4.170 -0.001 0.000 0.286 174 I C 0.689 176.826 176.117 0.033 0.000 1.063 174 I CA -0.954 60.367 61.300 0.035 0.000 1.062 174 I CB 2.036 40.048 38.000 0.021 0.000 1.223 174 I HN 0.035 nan 8.210 nan 0.000 0.435 175 G N 5.865 114.685 108.800 0.034 0.000 2.621 175 G HA2 0.492 4.451 3.960 -0.001 0.000 0.271 175 G HA3 0.492 4.451 3.960 -0.001 0.000 0.271 175 G C -2.673 172.243 174.900 0.027 0.000 1.236 175 G CA -1.108 44.011 45.100 0.031 0.000 0.958 175 G HN 0.287 nan 8.290 nan 0.000 0.512 176 P HA 0.177 nan 4.420 nan 0.000 0.269 176 P C -0.004 177.312 177.300 0.028 0.000 1.209 176 P CA 0.097 63.214 63.100 0.027 0.000 0.776 176 P CB 0.488 32.205 31.700 0.029 0.000 0.876 177 T N 2.026 116.596 114.554 0.027 0.000 2.814 177 T HA 0.254 4.604 4.350 -0.001 0.000 0.297 177 T C 0.095 174.814 174.700 0.031 0.000 0.956 177 T CA -0.191 61.921 62.100 0.019 0.000 1.123 177 T CB 0.148 69.027 68.868 0.018 0.000 0.902 177 T HN 0.037 nan 8.240 nan 0.000 0.528 178 V N 2.984 122.919 119.914 0.036 0.000 2.384 178 V HA 0.803 4.923 4.120 -0.001 0.000 0.287 178 V C 0.115 176.262 176.094 0.088 0.000 1.020 178 V CA -0.546 61.800 62.300 0.077 0.000 0.850 178 V CB 0.969 32.847 31.823 0.092 0.000 0.987 178 V HN 1.134 nan 8.190 nan 0.000 0.436 179 A N 3.651 126.514 122.820 0.072 0.000 2.609 179 A HA 1.057 5.376 4.320 -0.001 0.000 0.291 179 A C -0.209 177.217 177.584 -0.263 0.000 1.096 179 A CA -0.028 51.932 52.037 -0.128 0.000 0.684 179 A CB 2.150 21.002 19.000 -0.247 0.000 1.282 179 A HN 1.449 nan 8.150 nan 0.000 0.412 180 G N -0.917 107.338 108.800 -0.908 0.000 2.428 180 G HA2 0.785 4.744 3.960 -0.001 0.000 0.304 180 G HA3 0.785 4.744 3.960 -0.001 0.000 0.304 180 G C -0.653 173.822 174.900 -0.708 0.000 1.303 180 G CA 0.576 45.252 45.100 -0.708 0.000 0.825 180 G HN 2.175 nan 8.290 nan 0.000 0.484 181 S N -1.410 114.187 115.700 -0.171 0.000 2.752 181 S HA 0.758 5.228 4.470 -0.001 0.000 0.284 181 S C -2.173 172.545 174.600 0.197 0.000 1.189 181 S CA -0.518 57.715 58.200 0.056 0.000 0.835 181 S CB 2.578 65.791 63.200 0.022 0.000 1.192 181 S HN 0.829 nan 8.310 nan 0.000 0.506 182 D N -0.458 120.006 120.400 0.107 0.000 2.364 182 D HA 0.400 5.040 4.640 -0.001 0.000 0.251 182 D C 1.036 177.310 176.300 -0.043 0.000 1.282 182 D CA -0.072 53.957 54.000 0.050 0.000 0.927 182 D CB 0.699 41.522 40.800 0.038 0.000 1.267 182 D HN 0.743 nan 8.370 nan 0.000 0.531 183 G N 1.606 110.399 108.800 -0.012 0.000 2.470 183 G HA2 -0.223 3.736 3.960 -0.001 0.000 0.220 183 G HA3 -0.223 3.736 3.960 -0.001 0.000 0.220 183 G C 1.217 176.097 174.900 -0.032 0.000 1.121 183 G CA 0.403 45.487 45.100 -0.027 0.000 0.766 183 G HN 0.350 nan 8.290 nan 0.000 0.553 184 E N 0.444 120.631 120.200 -0.021 0.000 2.268 184 E HA -0.055 4.295 4.350 -0.001 0.000 0.195 184 E C 1.763 178.342 176.600 -0.035 0.000 0.995 184 E CA 0.636 57.027 56.400 -0.015 0.000 0.836 184 E CB 0.028 29.732 29.700 0.007 0.000 0.763 184 E HN 0.594 nan 8.360 nan 0.000 0.491 185 Q N -0.669 119.084 119.800 -0.078 0.000 2.206 185 Q HA 0.368 4.707 4.340 -0.001 0.000 0.265 185 Q C 1.179 177.108 176.000 -0.118 0.000 0.866 185 Q CA -0.036 55.705 55.803 -0.104 0.000 1.073 185 Q CB 0.974 29.609 28.738 -0.172 0.000 1.165 185 Q HN 0.085 nan 8.270 nan 0.000 0.465 186 A N 0.899 123.669 122.820 -0.083 0.000 2.019 186 A HA -0.186 4.134 4.320 -0.001 0.000 0.219 186 A C 1.464 179.014 177.584 -0.056 0.000 1.164 186 A CA 1.367 53.361 52.037 -0.072 0.000 0.644 186 A CB 0.012 18.982 19.000 -0.050 0.000 0.805 186 A HN 0.258 nan 8.150 nan 0.000 0.449 187 D N -0.277 120.097 120.400 -0.043 0.000 2.363 187 D HA 0.178 4.818 4.640 -0.001 0.000 0.226 187 D C 1.935 178.225 176.300 -0.016 0.000 1.020 187 D CA 0.854 54.838 54.000 -0.027 0.000 0.892 187 D CB -0.003 40.786 40.800 -0.018 0.000 0.900 187 D HN 0.454 nan 8.370 nan 0.000 0.531 188 A N 0.341 123.145 122.820 -0.026 0.000 1.969 188 A HA -0.030 4.289 4.320 -0.001 0.000 0.218 188 A C 1.105 178.707 177.584 0.030 0.000 1.169 188 A CA 0.767 52.804 52.037 -0.001 0.000 0.635 188 A CB 0.035 19.015 19.000 -0.032 0.000 0.810 188 A HN 0.207 nan 8.150 nan 0.000 0.445 189 I N -0.235 120.343 120.570 0.013 0.000 2.500 189 I HA 0.410 4.580 4.170 -0.001 0.000 0.286 189 I C -0.402 175.712 176.117 -0.006 0.000 1.063 189 I CA -0.587 60.736 61.300 0.038 0.000 1.062 189 I CB 1.815 39.861 38.000 0.076 0.000 1.223 189 I HN 0.432 nan 8.210 nan 0.000 0.435 190 R N 4.373 124.859 120.500 -0.022 0.000 2.710 190 R HA 0.451 4.791 4.340 -0.001 0.000 0.270 190 R C -1.570 174.677 176.300 -0.090 0.000 1.021 190 R CA -0.993 55.074 56.100 -0.055 0.000 0.889 190 R CB 1.782 32.052 30.300 -0.050 0.000 1.243 190 R HN 0.562 nan 8.270 nan 0.000 0.464 191 Q N 1.686 121.408 119.800 -0.131 0.000 2.295 191 Q HA 0.048 4.387 4.340 -0.001 0.000 0.259 191 Q C 0.019 175.903 176.000 -0.193 0.000 0.976 191 Q CA -0.219 55.458 55.803 -0.210 0.000 0.923 191 Q CB 1.181 29.726 28.738 -0.322 0.000 1.185 191 Q HN 0.724 nan 8.270 nan 0.000 0.410 192 D N 4.517 124.819 120.400 -0.164 0.000 2.144 192 D HA -0.122 4.517 4.640 -0.001 0.000 0.200 192 D C 0.296 176.512 176.300 -0.141 0.000 0.978 192 D CA 1.136 55.067 54.000 -0.115 0.000 0.833 192 D CB 0.045 40.812 40.800 -0.056 0.000 0.961 192 D HN 0.500 nan 8.370 nan 0.000 0.470 193 I N 1.589 122.023 120.570 -0.227 0.000 2.389 193 I HA 0.170 4.340 4.170 -0.001 0.000 0.288 193 I C -0.603 175.327 176.117 -0.311 0.000 0.999 193 I CA -1.287 59.891 61.300 -0.204 0.000 1.129 193 I CB 1.690 39.595 38.000 -0.158 0.000 1.288 193 I HN -0.105 nan 8.210 nan 0.000 0.444 194 D N 3.711 123.995 120.400 -0.193 0.000 2.423 194 D HA -0.050 4.589 4.640 -0.001 0.000 0.238 194 D C 0.605 176.859 176.300 -0.077 0.000 1.142 194 D CA -0.134 53.754 54.000 -0.187 0.000 0.884 194 D CB 0.758 41.523 40.800 -0.058 0.000 1.199 194 D HN 0.480 nan 8.370 nan 0.000 0.438 195 W N 1.220 122.552 121.300 0.052 0.000 2.350 195 W HA -0.122 4.537 4.660 -0.001 0.000 0.289 195 W C 1.754 178.355 176.519 0.136 0.000 1.215 195 W CA -0.409 57.005 57.345 0.115 0.000 1.236 195 W CB -0.158 29.348 29.460 0.077 0.000 1.130 195 W HN 0.431 nan 8.180 nan 0.000 0.541 196 I N -0.040 120.699 120.570 0.282 0.000 2.286 196 I HA -0.199 3.971 4.170 -0.001 0.000 0.245 196 I C 2.204 178.390 176.117 0.116 0.000 1.104 196 I CA 1.514 62.913 61.300 0.164 0.000 1.397 196 I CB -1.694 36.371 38.000 0.107 0.000 1.072 196 I HN -0.062 nan 8.210 nan 0.000 0.417 197 T N 1.543 116.161 114.554 0.107 0.000 2.684 197 T HA -0.242 4.108 4.350 -0.001 0.000 0.267 197 T C 1.767 176.534 174.700 0.112 0.000 1.036 197 T CA 1.650 63.798 62.100 0.079 0.000 1.148 197 T CB -0.587 68.315 68.868 0.057 0.000 0.863 197 T HN 0.257 nan 8.240 nan 0.000 0.436 198 F N 2.373 122.336 119.950 0.022 0.000 2.102 198 F HA 0.027 4.554 4.527 -0.001 0.000 0.298 198 F C 2.452 178.285 175.800 0.054 0.000 1.105 198 F CA 0.869 58.889 58.000 0.033 0.000 1.239 198 F CB -0.848 38.184 39.000 0.052 0.000 0.991 198 F HN 0.145 nan 8.300 nan 0.000 0.474 199 A N -0.118 122.643 122.820 -0.100 0.000 1.978 199 A HA -0.247 4.072 4.320 -0.001 0.000 0.220 199 A C 2.065 179.528 177.584 -0.202 0.000 1.170 199 A CA 1.911 53.825 52.037 -0.205 0.000 0.636 199 A CB -0.813 18.179 19.000 -0.013 0.000 0.810 199 A HN 0.663 nan 8.150 nan 0.000 0.448 200 Q N -1.752 117.975 119.800 -0.122 0.000 2.425 200 Q HA 0.042 4.381 4.340 -0.001 0.000 0.204 200 Q C 1.207 177.142 176.000 -0.109 0.000 0.933 200 Q CA 0.572 56.321 55.803 -0.090 0.000 0.939 200 Q CB 0.150 28.866 28.738 -0.038 0.000 1.044 200 Q HN 0.684 nan 8.270 nan 0.000 0.513 201 N N 0.161 118.760 118.700 -0.169 0.000 2.946 201 N HA 0.123 4.863 4.740 -0.001 0.000 0.245 201 N C -0.989 174.368 175.510 -0.255 0.000 1.492 201 N CA 0.208 53.172 53.050 -0.144 0.000 1.365 201 N CB 0.712 39.168 38.487 -0.051 0.000 0.872 201 N HN 0.054 nan 8.380 nan 0.000 0.966 202 R N 0.181 120.652 120.500 -0.049 0.000 2.808 202 R HA 0.744 5.084 4.340 -0.001 0.000 0.272 202 R C -2.841 173.016 176.300 -0.738 0.000 0.995 202 R CA -1.479 54.304 56.100 -0.528 0.000 0.917 202 R CB 1.120 31.065 30.300 -0.592 0.000 1.217 202 R HN 0.089 nan 8.270 nan 0.000 0.471 203 P HA 0.243 nan 4.420 nan 0.000 0.275 203 P C -1.324 175.432 177.300 -0.907 0.000 1.227 203 P CA -0.107 62.507 63.100 -0.810 0.000 0.781 203 P CB 0.320 31.390 31.700 -1.050 0.000 0.906 204 F N -0.196 119.592 119.950 -0.270 0.000 2.629 204 F HA 0.353 4.879 4.527 -0.001 0.000 0.316 204 F C -0.036 175.652 175.800 -0.187 0.000 1.081 204 F CA -1.201 56.683 58.000 -0.194 0.000 0.954 204 F CB 1.193 40.123 39.000 -0.116 0.000 1.337 204 F HN -0.007 nan 8.300 nan 0.000 0.474 205 V N 3.967 123.911 119.914 0.049 0.000 2.572 205 V HA 0.407 4.527 4.120 -0.001 0.000 0.291 205 V C -0.525 175.568 176.094 -0.002 0.000 1.039 205 V CA -0.122 62.132 62.300 -0.078 0.000 1.055 205 V CB 0.231 31.876 31.823 -0.297 0.000 0.969 205 V HN 0.560 nan 8.190 nan 0.000 0.482 206 R N 5.579 126.078 120.500 -0.002 0.000 2.740 206 R HA 0.661 5.001 4.340 -0.001 0.000 0.282 206 R C -1.305 175.038 176.300 0.071 0.000 0.969 206 R CA -0.803 55.322 56.100 0.041 0.000 0.918 206 R CB 1.809 32.125 30.300 0.026 0.000 1.175 206 R HN 0.675 nan 8.270 nan 0.000 0.464 207 L N 1.127 122.413 121.223 0.105 0.000 2.438 207 L HA 0.402 4.742 4.340 -0.001 0.000 0.270 207 L C -0.707 176.224 176.870 0.102 0.000 0.972 207 L CA -0.239 54.681 54.840 0.134 0.000 0.831 207 L CB 2.013 44.198 42.059 0.211 0.000 1.273 207 L HN 0.397 nan 8.230 nan 0.000 0.405 208 E N 4.252 124.508 120.200 0.093 0.000 1.932 208 E HA 0.256 4.606 4.350 -0.001 0.000 0.259 208 E C 1.030 177.697 176.600 0.112 0.000 1.099 208 E CA 0.294 56.746 56.400 0.087 0.000 0.970 208 E CB 1.033 30.773 29.700 0.067 0.000 1.143 208 E HN 0.923 nan 8.360 nan 0.000 0.441 209 G N 3.706 112.576 108.800 0.117 0.000 2.553 209 G HA2 -0.254 3.706 3.960 -0.001 0.000 0.218 209 G HA3 -0.254 3.706 3.960 -0.001 0.000 0.218 209 G C -0.824 174.171 174.900 0.159 0.000 1.195 209 G CA 0.512 45.696 45.100 0.140 0.000 0.779 209 G HN 0.382 nan 8.290 nan 0.000 0.577 210 P HA -0.135 nan 4.420 nan 0.000 0.216 210 P C 2.231 179.632 177.300 0.168 0.000 1.157 210 P CA 2.269 65.426 63.100 0.095 0.000 0.880 210 P CB -0.246 31.486 31.700 0.053 0.000 0.791 211 A N -0.849 122.061 122.820 0.149 0.000 1.877 211 A HA -0.168 4.151 4.320 -0.001 0.000 0.216 211 A C 2.364 180.078 177.584 0.215 0.000 1.186 211 A CA 1.988 54.121 52.037 0.160 0.000 0.620 211 A CB -1.670 17.395 19.000 0.108 0.000 0.822 211 A HN 0.047 nan 8.150 nan 0.000 0.443 212 V N -1.332 118.715 119.914 0.221 0.000 2.307 212 V HA -0.228 3.892 4.120 -0.001 0.000 0.245 212 V C 2.242 178.514 176.094 0.297 0.000 1.045 212 V CA 2.018 64.495 62.300 0.294 0.000 1.024 212 V CB -1.000 30.988 31.823 0.274 0.000 0.651 212 V HN 0.608 nan 8.190 nan 0.000 0.449 213 F N 1.162 121.163 119.950 0.085 0.000 2.063 213 F HA -0.277 4.250 4.527 -0.001 0.000 0.298 213 F C 2.690 178.380 175.800 -0.184 0.000 1.109 213 F CA 2.109 60.086 58.000 -0.039 0.000 1.212 213 F CB -0.192 38.776 39.000 -0.055 0.000 0.973 213 F HN -0.039 nan 8.300 nan 0.000 0.480 214 R N -1.250 119.336 120.500 0.144 0.000 2.075 214 R HA -0.223 4.117 4.340 -0.001 0.000 0.232 214 R C 2.079 178.345 176.300 -0.056 0.000 1.126 214 R CA 1.756 57.811 56.100 -0.074 0.000 0.963 214 R CB -1.037 29.406 30.300 0.238 0.000 0.858 214 R HN 0.556 nan 8.270 nan 0.000 0.435 215 W N 1.349 122.616 121.300 -0.054 0.000 2.355 215 W HA -0.165 4.495 4.660 -0.001 0.000 0.309 215 W C 2.202 178.627 176.519 -0.158 0.000 1.206 215 W CA 1.843 59.171 57.345 -0.030 0.000 1.284 215 W CB -0.367 29.114 29.460 0.035 0.000 1.145 215 W HN 0.071 nan 8.180 nan 0.000 0.502 216 A N 0.826 123.462 122.820 -0.308 0.000 1.855 216 A HA -0.035 4.284 4.320 -0.001 0.000 0.215 216 A C 2.132 179.248 177.584 -0.779 0.000 1.191 216 A CA 2.655 54.212 52.037 -0.800 0.000 0.613 216 A CB -1.662 16.898 19.000 -0.733 0.000 0.829 216 A HN 0.462 nan 8.150 nan 0.000 0.442 217 A N -1.504 120.854 122.820 -0.771 0.000 1.978 217 A HA -0.016 4.303 4.320 -0.001 0.000 0.220 217 A C 1.744 179.053 177.584 -0.459 0.000 1.170 217 A CA 1.829 53.401 52.037 -0.775 0.000 0.636 217 A CB -0.594 17.706 19.000 -1.165 0.000 0.810 217 A HN 0.493 nan 8.150 nan 0.000 0.448 218 F N -1.233 118.548 119.950 -0.282 0.000 2.678 218 F HA 0.246 4.773 4.527 -0.001 0.000 0.291 218 F C 1.982 177.625 175.800 -0.263 0.000 1.123 218 F CA 0.329 58.206 58.000 -0.206 0.000 1.395 218 F CB 0.187 39.124 39.000 -0.104 0.000 1.121 218 F HN 0.058 nan 8.300 nan 0.000 0.592 219 K N -0.808 119.431 120.400 -0.267 0.000 2.370 219 K HA 0.203 4.523 4.320 -0.001 0.000 0.194 219 K C 1.665 177.968 176.600 -0.494 0.000 1.070 219 K CA 0.342 56.398 56.287 -0.384 0.000 0.998 219 K CB 0.209 32.373 32.500 -0.560 0.000 0.911 219 K HN 0.157 nan 8.250 nan 0.000 0.533 220 M N 0.388 119.653 119.600 -0.557 0.000 2.419 220 M HA 0.034 4.514 4.480 -0.001 0.000 0.264 220 M C 2.043 178.159 176.300 -0.308 0.000 1.082 220 M CA 0.800 55.798 55.300 -0.505 0.000 1.119 220 M CB -1.149 31.112 32.600 -0.564 0.000 1.398 220 M HN 0.137 nan 8.290 nan 0.000 0.453 221 G N 0.966 109.614 108.800 -0.252 0.000 2.491 221 G HA2 -0.250 3.710 3.960 -0.001 0.000 0.218 221 G HA3 -0.250 3.710 3.960 -0.001 0.000 0.218 221 G C 1.173 175.969 174.900 -0.173 0.000 1.180 221 G CA 1.084 46.070 45.100 -0.189 0.000 0.774 221 G HN 0.338 nan 8.290 nan 0.000 0.562 222 D N -0.063 120.231 120.400 -0.177 0.000 2.178 222 D HA -0.073 4.566 4.640 -0.001 0.000 0.201 222 D C 2.727 178.936 176.300 -0.152 0.000 0.980 222 D CA 0.551 54.464 54.000 -0.145 0.000 0.842 222 D CB -0.214 40.507 40.800 -0.132 0.000 0.948 222 D HN 0.231 nan 8.370 nan 0.000 0.472 223 V N 0.617 120.394 119.914 -0.228 0.000 2.307 223 V HA -0.118 4.002 4.120 -0.001 0.000 0.245 223 V C 2.574 178.611 176.094 -0.095 0.000 1.045 223 V CA 1.931 64.106 62.300 -0.209 0.000 1.024 223 V CB -0.982 30.599 31.823 -0.403 0.000 0.651 223 V HN 0.227 nan 8.190 nan 0.000 0.449 224 G N -0.237 108.501 108.800 -0.103 0.000 2.446 224 G HA2 -0.274 3.686 3.960 -0.001 0.000 0.217 224 G HA3 -0.274 3.686 3.960 -0.001 0.000 0.217 224 G C 1.761 176.617 174.900 -0.072 0.000 1.168 224 G CA 0.889 45.945 45.100 -0.073 0.000 0.771 224 G HN 0.410 nan 8.290 nan 0.000 0.551 225 R N -0.184 120.263 120.500 -0.088 0.000 2.073 225 R HA 0.005 4.345 4.340 -0.001 0.000 0.234 225 R C 2.860 179.136 176.300 -0.040 0.000 1.134 225 R CA 1.161 57.219 56.100 -0.069 0.000 0.952 225 R CB -0.278 29.978 30.300 -0.073 0.000 0.850 225 R HN 0.265 nan 8.270 nan 0.000 0.433 226 R N 0.031 120.512 120.500 -0.032 0.000 2.091 226 R HA -0.125 4.215 4.340 -0.001 0.000 0.238 226 R C 2.288 178.593 176.300 0.008 0.000 1.136 226 R CA 1.513 57.611 56.100 -0.004 0.000 0.959 226 R CB -0.365 29.942 30.300 0.012 0.000 0.856 226 R HN 0.226 nan 8.270 nan 0.000 0.437 227 A N 0.709 123.535 122.820 0.010 0.000 1.930 227 A HA -0.137 4.182 4.320 -0.001 0.000 0.217 227 A C 2.138 179.730 177.584 0.013 0.000 1.175 227 A CA 1.233 53.283 52.037 0.023 0.000 0.627 227 A CB -0.303 18.718 19.000 0.036 0.000 0.815 227 A HN 0.193 nan 8.150 nan 0.000 0.443 228 M N -1.115 118.483 119.600 -0.004 0.000 2.156 228 M HA -0.100 4.380 4.480 -0.001 0.000 0.264 228 M C 1.966 178.262 176.300 -0.006 0.000 1.067 228 M CA 1.822 57.116 55.300 -0.009 0.000 1.131 228 M CB -0.394 32.188 32.600 -0.030 0.000 1.368 228 M HN 0.485 nan 8.290 nan 0.000 0.416 229 D N 0.575 120.970 120.400 -0.008 0.000 2.117 229 D HA -0.126 4.513 4.640 -0.001 0.000 0.197 229 D C 1.853 178.155 176.300 0.004 0.000 0.987 229 D CA 1.746 55.743 54.000 -0.005 0.000 0.829 229 D CB 0.124 40.921 40.800 -0.006 0.000 0.961 229 D HN 0.270 nan 8.370 nan 0.000 0.460 230 A N 0.259 123.085 122.820 0.011 0.000 1.933 230 A HA 0.081 4.400 4.320 -0.001 0.000 0.218 230 A C 2.259 179.853 177.584 0.017 0.000 1.175 230 A CA 1.901 53.948 52.037 0.017 0.000 0.628 230 A CB -0.821 18.194 19.000 0.024 0.000 0.814 230 A HN 0.320 nan 8.150 nan 0.000 0.444 231 A N -1.633 121.196 122.820 0.016 0.000 2.238 231 A HA 0.415 4.735 4.320 -0.001 0.000 0.208 231 A C 1.697 179.288 177.584 0.012 0.000 1.177 231 A CA 1.106 53.153 52.037 0.017 0.000 0.804 231 A CB -1.019 17.993 19.000 0.020 0.000 0.823 231 A HN 1.902 nan 8.150 nan 0.000 0.482 232 G N -0.609 108.196 108.800 0.007 0.000 2.221 232 G HA2 -0.083 3.877 3.960 -0.001 0.000 0.265 232 G HA3 -0.083 3.877 3.960 -0.001 0.000 0.265 232 G C 0.211 175.109 174.900 -0.003 0.000 1.041 232 G CA 0.664 45.766 45.100 0.002 0.000 0.807 232 G HN 1.794 nan 8.290 nan 0.000 0.502 233 V N -3.672 116.239 119.914 -0.005 0.000 2.864 233 V HA 0.890 5.009 4.120 -0.001 0.000 0.314 233 V C 0.384 176.467 176.094 -0.018 0.000 1.073 233 V CA -1.865 60.429 62.300 -0.011 0.000 0.956 233 V CB 1.629 33.448 31.823 -0.007 0.000 1.023 233 V HN 0.376 nan 8.190 nan 0.000 0.435 234 R N 2.905 123.391 120.500 -0.022 0.000 2.500 234 R HA 0.405 4.744 4.340 -0.001 0.000 0.275 234 R C -1.866 174.411 176.300 -0.038 0.000 1.051 234 R CA -1.571 54.511 56.100 -0.029 0.000 1.088 234 R CB 0.920 31.204 30.300 -0.027 0.000 1.063 234 R HN 0.500 nan 8.270 nan 0.000 0.511 235 P HA -0.234 nan 4.420 nan 0.000 0.216 235 P C 0.414 177.679 177.300 -0.057 0.000 1.153 235 P CA 1.616 64.674 63.100 -0.070 0.000 0.858 235 P CB 0.022 31.672 31.700 -0.082 0.000 0.789 236 D N -1.085 119.288 120.400 -0.045 0.000 2.378 236 D HA -0.180 4.460 4.640 -0.001 0.000 0.222 236 D C 1.581 177.866 176.300 -0.026 0.000 0.980 236 D CA 0.910 54.889 54.000 -0.035 0.000 0.907 236 D CB -0.837 39.945 40.800 -0.030 0.000 0.899 236 D HN 0.264 nan 8.370 nan 0.000 0.527 237 Q N -0.423 119.362 119.800 -0.026 0.000 2.408 237 Q HA 0.114 4.453 4.340 -0.001 0.000 0.205 237 Q C 0.139 176.132 176.000 -0.012 0.000 0.919 237 Q CA -0.158 55.634 55.803 -0.018 0.000 0.932 237 Q CB 0.641 29.368 28.738 -0.018 0.000 1.058 237 Q HN 0.376 nan 8.270 nan 0.000 0.517 238 I N 2.284 122.845 120.570 -0.015 0.000 2.517 238 I HA -0.076 4.093 4.170 -0.001 0.000 0.285 238 I C 0.694 176.818 176.117 0.012 0.000 1.106 238 I CA 0.553 61.853 61.300 -0.001 0.000 1.402 238 I CB 0.631 38.621 38.000 -0.018 0.000 1.399 238 I HN 0.117 nan 8.210 nan 0.000 0.535 239 D N 5.171 125.588 120.400 0.027 0.000 2.201 239 D HA 0.048 4.687 4.640 -0.001 0.000 0.209 239 D C 0.337 176.669 176.300 0.054 0.000 0.961 239 D CA 1.149 55.168 54.000 0.031 0.000 0.861 239 D CB 0.737 41.553 40.800 0.026 0.000 0.997 239 D HN 0.229 nan 8.370 nan 0.000 0.486 240 V N 1.145 121.106 119.914 0.078 0.000 2.577 240 V HA 0.293 4.413 4.120 -0.001 0.000 0.303 240 V C -0.997 175.214 176.094 0.194 0.000 1.042 240 V CA -0.963 61.401 62.300 0.107 0.000 0.872 240 V CB 2.603 34.472 31.823 0.075 0.000 0.998 240 V HN -0.013 nan 8.190 nan 0.000 0.423 241 F N 5.054 125.010 119.950 0.009 0.000 2.388 241 F HA 0.662 5.188 4.527 -0.001 0.000 0.358 241 F C -0.316 175.495 175.800 0.018 0.000 1.122 241 F CA -0.685 57.322 58.000 0.012 0.000 1.056 241 F CB 1.390 40.391 39.000 0.002 0.000 1.155 241 F HN 0.297 nan 8.300 nan 0.000 0.461 242 V N 7.958 127.772 119.914 -0.166 0.000 2.235 242 V HA 0.285 4.404 4.120 -0.001 0.000 0.266 242 V C -2.223 173.621 176.094 -0.416 0.000 1.055 242 V CA -1.549 60.576 62.300 -0.292 0.000 0.844 242 V CB 0.164 31.937 31.823 -0.084 0.000 1.097 242 V HN 0.562 nan 8.190 nan 0.000 0.453 243 P HA 0.200 nan 4.420 nan 0.000 0.278 243 P C -0.317 176.881 177.300 -0.169 0.000 1.258 243 P CA -0.440 62.419 63.100 -0.401 0.000 0.811 243 P CB 0.696 32.096 31.700 -0.500 0.000 1.063 244 H N 1.496 120.450 119.070 -0.193 0.000 3.094 244 H HA -0.037 4.519 4.556 -0.001 0.000 0.320 244 H C 0.333 175.505 175.328 -0.261 0.000 1.000 244 H CA 0.786 56.636 56.048 -0.330 0.000 1.413 244 H CB 0.099 29.448 29.762 -0.687 0.000 1.405 244 H HN 0.128 nan 8.280 nan 0.000 0.586 245 Q N 4.888 124.355 119.800 -0.555 0.000 3.254 245 Q HA 0.171 4.510 4.340 -0.001 0.000 0.315 245 Q C 0.781 176.398 176.000 -0.639 0.000 1.405 245 Q CA 0.487 56.017 55.803 -0.454 0.000 0.966 245 Q CB 0.190 28.786 28.738 -0.237 0.000 1.706 245 Q HN 0.767 nan 8.270 nan 0.000 0.525 246 A N 1.300 123.681 122.820 -0.732 0.000 1.943 246 A HA 0.034 4.354 4.320 -0.001 0.000 0.213 246 A C 0.838 178.324 177.584 -0.163 0.000 1.181 246 A CA 0.567 52.333 52.037 -0.451 0.000 0.653 246 A CB 0.480 19.356 19.000 -0.206 0.000 0.833 246 A HN 0.511 nan 8.150 nan 0.000 0.451 247 N N -1.710 116.927 118.700 -0.104 0.000 2.827 247 N HA 0.054 4.794 4.740 -0.001 0.000 0.248 247 N C -0.128 175.348 175.510 -0.057 0.000 1.074 247 N CA 0.295 53.320 53.050 -0.042 0.000 1.042 247 N CB 0.924 39.436 38.487 0.042 0.000 1.684 247 N HN -0.072 nan 8.380 nan 0.000 0.542 248 S N 2.121 117.775 115.700 -0.076 0.000 2.382 248 S HA -0.081 4.388 4.470 -0.001 0.000 0.228 248 S C 1.626 176.185 174.600 -0.067 0.000 1.027 248 S CA 1.156 59.304 58.200 -0.088 0.000 0.991 248 S CB 0.055 63.178 63.200 -0.129 0.000 0.823 248 S HN 0.527 nan 8.310 nan 0.000 0.469 249 R N 1.201 121.679 120.500 -0.037 0.000 2.075 249 R HA 0.141 4.481 4.340 -0.001 0.000 0.232 249 R C 2.095 178.354 176.300 -0.069 0.000 1.126 249 R CA 1.074 57.181 56.100 0.012 0.000 0.963 249 R CB -0.686 29.704 30.300 0.151 0.000 0.858 249 R HN 0.410 nan 8.270 nan 0.000 0.435 250 I N 0.952 121.406 120.570 -0.194 0.000 2.151 250 I HA -0.353 3.817 4.170 -0.001 0.000 0.243 250 I C 1.420 177.397 176.117 -0.233 0.000 1.080 250 I CA 1.406 62.442 61.300 -0.440 0.000 1.339 250 I CB -0.398 37.362 38.000 -0.399 0.000 1.039 250 I HN 0.221 nan 8.210 nan 0.000 0.409 251 N N 0.670 119.310 118.700 -0.100 0.000 2.244 251 N HA -0.153 4.586 4.740 -0.001 0.000 0.183 251 N C 1.702 177.234 175.510 0.036 0.000 1.016 251 N CA 1.088 54.131 53.050 -0.011 0.000 0.866 251 N CB -0.236 38.228 38.487 -0.038 0.000 0.980 251 N HN 0.459 nan 8.380 nan 0.000 0.430 252 E N 0.583 120.776 120.200 -0.011 0.000 2.106 252 E HA -0.042 4.308 4.350 -0.001 0.000 0.192 252 E C 1.933 178.528 176.600 -0.008 0.000 0.984 252 E CA 0.547 56.948 56.400 0.003 0.000 0.806 252 E CB -0.047 29.644 29.700 -0.015 0.000 0.750 252 E HN 0.287 nan 8.360 nan 0.000 0.458 253 L N 0.572 121.766 121.223 -0.049 0.000 2.093 253 L HA -0.177 4.163 4.340 -0.001 0.000 0.208 253 L C 2.395 179.227 176.870 -0.065 0.000 1.085 253 L CA 0.788 55.592 54.840 -0.060 0.000 0.755 253 L CB -0.347 41.641 42.059 -0.119 0.000 0.904 253 L HN 0.196 nan 8.230 nan 0.000 0.435 254 L N -0.987 120.196 121.223 -0.066 0.000 2.046 254 L HA -0.196 4.144 4.340 -0.001 0.000 0.208 254 L C 2.590 179.417 176.870 -0.073 0.000 1.077 254 L CA 0.878 55.688 54.840 -0.050 0.000 0.747 254 L CB -0.565 41.534 42.059 0.067 0.000 0.896 254 L HN 0.055 nan 8.230 nan 0.000 0.432 255 V N -0.152 119.778 119.914 0.028 0.000 2.282 255 V HA -0.320 3.799 4.120 -0.001 0.000 0.249 255 V C 2.682 178.726 176.094 -0.084 0.000 1.057 255 V CA 1.711 63.990 62.300 -0.036 0.000 1.032 255 V CB -0.531 31.345 31.823 0.089 0.000 0.645 255 V HN 0.387 nan 8.190 nan 0.000 0.447 256 K N -0.032 120.339 120.400 -0.047 0.000 2.025 256 K HA -0.163 4.157 4.320 -0.001 0.000 0.207 256 K C 2.125 178.685 176.600 -0.066 0.000 1.049 256 K CA 1.392 57.651 56.287 -0.047 0.000 0.933 256 K CB -0.788 31.698 32.500 -0.024 0.000 0.714 256 K HN 0.493 nan 8.250 nan 0.000 0.438 257 N N 1.237 119.893 118.700 -0.074 0.000 2.149 257 N HA -0.150 4.590 4.740 -0.001 0.000 0.188 257 N C 1.737 177.176 175.510 -0.117 0.000 1.019 257 N CA 0.870 53.870 53.050 -0.083 0.000 0.857 257 N CB 0.012 38.450 38.487 -0.081 0.000 0.997 257 N HN 0.147 nan 8.380 nan 0.000 0.426 258 L N 0.603 121.725 121.223 -0.169 0.000 2.478 258 L HA 0.044 4.384 4.340 -0.001 0.000 0.223 258 L C 0.356 177.128 176.870 -0.164 0.000 1.140 258 L CA 0.304 55.017 54.840 -0.211 0.000 0.842 258 L CB -0.201 41.635 42.059 -0.372 0.000 0.953 258 L HN 0.197 nan 8.230 nan 0.000 0.452 259 Q N 0.401 120.125 119.800 -0.125 0.000 2.463 259 Q HA -0.187 4.153 4.340 -0.001 0.000 0.299 259 Q C -0.470 175.475 176.000 -0.092 0.000 1.353 259 Q CA 0.219 55.968 55.803 -0.091 0.000 0.828 259 Q CB -1.899 26.794 28.738 -0.075 0.000 1.157 259 Q HN 0.464 nan 8.270 nan 0.000 0.436 260 L N 0.125 121.284 121.223 -0.106 0.000 2.439 260 L HA 0.334 4.673 4.340 -0.001 0.000 0.261 260 L C 1.217 178.055 176.870 -0.052 0.000 1.153 260 L CA -0.609 54.177 54.840 -0.091 0.000 0.808 260 L CB 0.330 42.322 42.059 -0.112 0.000 1.126 260 L HN 0.161 nan 8.230 nan 0.000 0.460 261 R N 1.331 121.808 120.500 -0.038 0.000 2.697 261 R HA -0.012 4.328 4.340 -0.001 0.000 0.265 261 R C -1.792 174.499 176.300 -0.015 0.000 1.009 261 R CA -1.113 54.973 56.100 -0.023 0.000 1.099 261 R CB -0.190 30.102 30.300 -0.015 0.000 0.965 261 R HN 0.353 nan 8.270 nan 0.000 0.428 262 P HA -0.035 nan 4.420 nan 0.000 0.310 262 P C -0.784 176.517 177.300 0.002 0.000 1.512 262 P CA 0.777 63.873 63.100 -0.006 0.000 0.753 262 P CB -0.096 31.600 31.700 -0.006 0.000 1.608 263 A N -2.677 120.153 122.820 0.017 0.000 2.435 263 A HA -0.117 4.203 4.320 -0.001 0.000 0.686 263 A C -0.184 177.430 177.584 0.049 0.000 0.138 263 A CA -0.461 51.595 52.037 0.031 0.000 0.024 263 A CB -1.358 17.658 19.000 0.028 0.000 3.974 263 A HN 0.008 nan 8.150 nan 0.000 0.548 264 V N 3.351 123.300 119.914 0.058 0.000 2.406 264 V HA 0.474 4.594 4.120 -0.001 0.000 0.272 264 V C 0.460 176.604 176.094 0.083 0.000 1.043 264 V CA -0.161 62.172 62.300 0.057 0.000 0.915 264 V CB 1.384 33.232 31.823 0.041 0.000 0.988 264 V HN 1.112 nan 8.190 nan 0.000 0.466 265 V N 4.713 124.670 119.914 0.071 0.000 2.384 265 V HA 0.591 4.710 4.120 -0.001 0.000 0.287 265 V C 0.653 176.742 176.094 -0.008 0.000 1.020 265 V CA -0.846 61.496 62.300 0.071 0.000 0.850 265 V CB 1.531 33.417 31.823 0.107 0.000 0.987 265 V HN 0.977 nan 8.190 nan 0.000 0.436 266 A N 3.678 126.456 122.820 -0.070 0.000 2.546 266 A HA 0.231 4.551 4.320 -0.001 0.000 0.243 266 A C 0.650 178.180 177.584 -0.090 0.000 1.063 266 A CA 0.432 52.416 52.037 -0.089 0.000 0.757 266 A CB -0.383 18.535 19.000 -0.136 0.000 0.991 266 A HN 0.950 nan 8.150 nan 0.000 0.503 267 N N 0.879 119.545 118.700 -0.057 0.000 2.466 267 N HA 0.064 4.804 4.740 -0.001 0.000 0.272 267 N C 0.429 175.915 175.510 -0.040 0.000 1.455 267 N CA 0.041 53.061 53.050 -0.050 0.000 0.875 267 N CB 0.445 38.917 38.487 -0.025 0.000 1.372 267 N HN 0.629 nan 8.380 nan 0.000 0.492 268 D N 0.226 120.598 120.400 -0.046 0.000 2.263 268 D HA -0.100 4.539 4.640 -0.001 0.000 0.208 268 D C 1.669 177.952 176.300 -0.028 0.000 0.971 268 D CA 0.641 54.626 54.000 -0.026 0.000 0.867 268 D CB 0.015 40.793 40.800 -0.037 0.000 0.929 268 D HN 0.540 nan 8.370 nan 0.000 0.492 269 I N 0.232 120.767 120.570 -0.058 0.000 2.423 269 I HA -0.261 3.908 4.170 -0.001 0.000 0.254 269 I C 2.060 178.144 176.117 -0.054 0.000 1.151 269 I CA 1.169 62.433 61.300 -0.061 0.000 1.421 269 I CB -0.071 37.873 38.000 -0.093 0.000 1.079 269 I HN 0.107 nan 8.210 nan 0.000 0.431 270 E N -0.081 120.070 120.200 -0.081 0.000 2.097 270 E HA -0.271 4.078 4.350 -0.001 0.000 0.196 270 E C 1.188 177.560 176.600 -0.381 0.000 1.000 270 E CA 1.446 57.728 56.400 -0.196 0.000 0.804 270 E CB 0.071 29.634 29.700 -0.229 0.000 0.740 270 E HN 0.603 nan 8.360 nan 0.000 0.454 271 H N -2.244 116.833 119.070 0.010 0.000 2.923 271 H HA 0.230 4.785 4.556 -0.001 0.000 0.268 271 H C 0.506 175.831 175.328 -0.005 0.000 1.148 271 H CA 0.339 56.383 56.048 -0.005 0.000 1.146 271 H CB 1.310 31.060 29.762 -0.019 0.000 1.607 271 H HN 0.087 nan 8.280 nan 0.000 0.566 272 T N -1.298 113.299 114.554 0.072 0.000 2.964 272 T HA 0.315 4.664 4.350 -0.001 0.000 0.250 272 T C 1.080 175.816 174.700 0.058 0.000 0.982 272 T CA 0.490 62.624 62.100 0.056 0.000 0.959 272 T CB 1.394 70.280 68.868 0.029 0.000 1.141 272 T HN 0.599 nan 8.240 nan 0.000 0.494 273 G N 2.549 111.369 108.800 0.033 0.000 2.698 273 G HA2 -0.224 3.736 3.960 -0.001 0.000 0.233 273 G HA3 -0.224 3.736 3.960 -0.001 0.000 0.233 273 G C -0.459 174.442 174.900 0.003 0.000 1.352 273 G CA -0.317 44.802 45.100 0.032 0.000 0.879 273 G HN 0.510 nan 8.290 nan 0.000 0.567 274 N N 0.907 119.602 118.700 -0.009 0.000 2.437 274 N HA 0.434 5.174 4.740 -0.001 0.000 0.243 274 N C 1.129 176.736 175.510 0.163 0.000 1.041 274 N CA 0.557 53.604 53.050 -0.004 0.000 0.940 274 N CB 0.582 38.996 38.487 -0.123 0.000 1.133 274 N HN 1.050 nan 8.380 nan 0.000 0.506 275 T N 0.464 115.109 114.554 0.152 0.000 3.243 275 T HA 0.189 4.539 4.350 -0.001 0.000 0.264 275 T C 0.905 175.712 174.700 0.177 0.000 1.000 275 T CA 0.028 62.228 62.100 0.168 0.000 0.901 275 T CB -0.343 68.587 68.868 0.104 0.000 1.083 275 T HN 0.437 nan 8.240 nan 0.000 0.559 276 S N 1.888 117.757 115.700 0.282 0.000 4.110 276 S HA -0.407 4.063 4.470 -0.001 0.000 0.573 276 S C 2.023 176.651 174.600 0.046 0.000 1.936 276 S CA 2.056 60.371 58.200 0.191 0.000 4.227 276 S CB -1.659 61.621 63.200 0.133 0.000 0.327 276 S HN 1.563 nan 8.310 nan 0.000 0.532 277 A N 0.940 123.774 122.820 0.023 0.000 2.024 277 A HA 0.236 4.556 4.320 -0.001 0.000 0.220 277 A C 2.423 180.015 177.584 0.013 0.000 1.164 277 A CA 2.616 54.673 52.037 0.033 0.000 0.643 277 A CB -1.209 17.829 19.000 0.064 0.000 0.806 277 A HN 1.666 nan 8.150 nan 0.000 0.451 278 A N -0.151 122.673 122.820 0.006 0.000 2.178 278 A HA 0.172 4.491 4.320 -0.001 0.000 0.211 278 A C 2.285 179.810 177.584 -0.098 0.000 1.157 278 A CA 1.361 53.372 52.037 -0.043 0.000 0.780 278 A CB -0.600 18.406 19.000 0.011 0.000 0.828 278 A HN 0.866 nan 8.150 nan 0.000 0.476 279 S N 0.414 116.091 115.700 -0.038 0.000 2.368 279 S HA -0.121 4.349 4.470 -0.001 0.000 0.224 279 S C 1.862 176.390 174.600 -0.120 0.000 1.029 279 S CA 1.301 59.486 58.200 -0.025 0.000 0.988 279 S CB -0.667 62.592 63.200 0.099 0.000 0.838 279 S HN 0.447 nan 8.310 nan 0.000 0.462 280 I N 3.011 123.465 120.570 -0.193 0.000 2.113 280 I HA -0.081 4.089 4.170 -0.001 0.000 0.238 280 I C -0.436 175.452 176.117 -0.382 0.000 1.070 280 I CA 1.384 62.522 61.300 -0.270 0.000 1.332 280 I CB -1.160 36.705 38.000 -0.226 0.000 1.044 280 I HN 0.316 nan 8.210 nan 0.000 0.402 281 P HA -0.139 nan 4.420 nan 0.000 0.219 281 P C 1.997 179.173 177.300 -0.206 0.000 1.150 281 P CA 1.494 64.315 63.100 -0.466 0.000 0.814 281 P CB -0.019 31.324 31.700 -0.595 0.000 0.787 282 L N -0.424 120.694 121.223 -0.175 0.000 2.046 282 L HA -0.134 4.206 4.340 -0.001 0.000 0.208 282 L C 2.739 179.564 176.870 -0.075 0.000 1.077 282 L CA 1.628 56.415 54.840 -0.089 0.000 0.747 282 L CB -1.067 40.955 42.059 -0.061 0.000 0.896 282 L HN -0.048 nan 8.230 nan 0.000 0.432 283 A N -0.634 122.128 122.820 -0.096 0.000 1.930 283 A HA -0.208 4.111 4.320 -0.001 0.000 0.217 283 A C 2.304 179.850 177.584 -0.063 0.000 1.175 283 A CA 1.425 53.414 52.037 -0.080 0.000 0.627 283 A CB -0.390 18.547 19.000 -0.104 0.000 0.815 283 A HN 0.318 nan 8.150 nan 0.000 0.443 284 M N -0.656 118.901 119.600 -0.072 0.000 2.086 284 M HA -0.178 4.301 4.480 -0.001 0.000 0.261 284 M C 2.584 178.873 176.300 -0.018 0.000 1.067 284 M CA 1.549 56.828 55.300 -0.035 0.000 1.116 284 M CB -0.455 32.130 32.600 -0.025 0.000 1.348 284 M HN 0.504 nan 8.290 nan 0.000 0.407 285 A N -0.232 122.573 122.820 -0.025 0.000 1.902 285 A HA -0.196 4.123 4.320 -0.001 0.000 0.217 285 A C 2.072 179.652 177.584 -0.008 0.000 1.181 285 A CA 1.712 53.744 52.037 -0.010 0.000 0.623 285 A CB -0.742 18.252 19.000 -0.010 0.000 0.818 285 A HN 0.496 nan 8.150 nan 0.000 0.443 286 E N 0.203 120.395 120.200 -0.014 0.000 2.110 286 E HA -0.151 4.199 4.350 -0.001 0.000 0.193 286 E C 1.970 178.569 176.600 -0.002 0.000 0.988 286 E CA 1.100 57.496 56.400 -0.007 0.000 0.804 286 E CB -0.228 29.467 29.700 -0.008 0.000 0.745 286 E HN 0.655 nan 8.360 nan 0.000 0.458 287 L N 0.274 121.495 121.223 -0.004 0.000 2.093 287 L HA -0.145 4.195 4.340 -0.001 0.000 0.208 287 L C 2.660 179.535 176.870 0.008 0.000 1.085 287 L CA 0.598 55.440 54.840 0.002 0.000 0.755 287 L CB -0.259 41.801 42.059 0.002 0.000 0.904 287 L HN 0.149 nan 8.230 nan 0.000 0.435 288 L N -1.161 120.067 121.223 0.008 0.000 2.072 288 L HA -0.137 4.203 4.340 -0.001 0.000 0.205 288 L C 2.595 179.471 176.870 0.010 0.000 1.079 288 L CA 1.150 55.997 54.840 0.012 0.000 0.752 288 L CB -0.757 41.311 42.059 0.016 0.000 0.906 288 L HN 0.169 nan 8.230 nan 0.000 0.436 289 T N -0.916 113.642 114.554 0.007 0.000 2.699 289 T HA -0.199 4.150 4.350 -0.001 0.000 0.268 289 T C 1.783 176.485 174.700 0.004 0.000 1.036 289 T CA 2.094 64.197 62.100 0.005 0.000 1.147 289 T CB -0.334 68.535 68.868 0.001 0.000 0.862 289 T HN 0.549 nan 8.240 nan 0.000 0.446 290 T N -1.577 112.980 114.554 0.005 0.000 3.100 290 T HA 0.391 4.741 4.350 -0.001 0.000 0.253 290 T C 1.751 176.456 174.700 0.007 0.000 1.118 290 T CA 0.770 62.873 62.100 0.005 0.000 1.058 290 T CB -0.018 68.855 68.868 0.008 0.000 0.953 290 T HN 0.534 nan 8.240 nan 0.000 0.515 291 G N 0.855 109.661 108.800 0.009 0.000 2.148 291 G HA2 -0.203 3.757 3.960 -0.001 0.000 0.254 291 G HA3 -0.203 3.757 3.960 -0.001 0.000 0.254 291 G C 1.074 175.981 174.900 0.012 0.000 0.981 291 G CA 0.166 45.272 45.100 0.010 0.000 0.670 291 G HN 1.022 nan 8.290 nan 0.000 0.528 292 A N -0.655 122.172 122.820 0.012 0.000 1.969 292 A HA 0.639 4.959 4.320 -0.001 0.000 0.218 292 A C 1.675 179.269 177.584 0.017 0.000 1.169 292 A CA 2.208 54.254 52.037 0.014 0.000 0.635 292 A CB -0.130 18.879 19.000 0.014 0.000 0.810 292 A HN 2.138 nan 8.150 nan 0.000 0.445 293 A N -1.827 121.003 122.820 0.017 0.000 2.354 293 A HA 0.731 5.050 4.320 -0.001 0.000 0.321 293 A C -0.133 177.463 177.584 0.020 0.000 1.125 293 A CA 0.127 52.177 52.037 0.021 0.000 0.799 293 A CB 1.026 20.040 19.000 0.023 0.000 1.293 293 A HN 0.834 nan 8.150 nan 0.000 0.452 294 K N 1.197 121.610 120.400 0.022 0.000 2.318 294 K HA 0.812 5.132 4.320 -0.001 0.000 0.249 294 K C -3.268 173.347 176.600 0.026 0.000 0.942 294 K CA -2.063 54.237 56.287 0.021 0.000 0.808 294 K CB 0.794 33.305 32.500 0.018 0.000 1.189 294 K HN 0.568 nan 8.250 nan 0.000 0.428 295 P HA 0.183 nan 4.420 nan 0.000 0.265 295 P C 1.010 178.330 177.300 0.033 0.000 1.193 295 P CA 1.975 65.095 63.100 0.033 0.000 0.765 295 P CB 0.889 32.609 31.700 0.032 0.000 0.823 296 G N 1.802 110.625 108.800 0.038 0.000 2.217 296 G HA2 -0.204 3.755 3.960 -0.001 0.000 0.246 296 G HA3 -0.204 3.755 3.960 -0.001 0.000 0.246 296 G C 0.024 174.940 174.900 0.027 0.000 0.990 296 G CA -0.267 44.855 45.100 0.036 0.000 0.627 296 G HN 0.506 nan 8.290 nan 0.000 0.522 297 D N 0.411 120.828 120.400 0.028 0.000 2.488 297 D HA 0.320 4.959 4.640 -0.001 0.000 0.238 297 D C 0.651 176.971 176.300 0.033 0.000 1.138 297 D CA -0.120 53.896 54.000 0.027 0.000 0.873 297 D CB 0.995 41.813 40.800 0.031 0.000 1.183 297 D HN 0.250 nan 8.370 nan 0.000 0.458 298 L N 2.303 123.542 121.223 0.028 0.000 2.369 298 L HA 0.364 4.703 4.340 -0.001 0.000 0.279 298 L C -0.292 176.608 176.870 0.050 0.000 1.108 298 L CA -0.061 54.799 54.840 0.033 0.000 0.852 298 L CB 0.100 42.170 42.059 0.018 0.000 1.169 298 L HN 0.381 nan 8.230 nan 0.000 0.452 299 A N 5.343 128.203 122.820 0.066 0.000 2.350 299 A HA 0.688 5.008 4.320 -0.001 0.000 0.324 299 A C -1.310 176.342 177.584 0.114 0.000 1.118 299 A CA -0.657 51.437 52.037 0.095 0.000 0.783 299 A CB 1.256 20.311 19.000 0.093 0.000 1.236 299 A HN 0.666 nan 8.150 nan 0.000 0.457 300 L N 3.139 124.465 121.223 0.171 0.000 2.287 300 L HA 0.640 4.980 4.340 -0.001 0.000 0.287 300 L C -1.134 175.909 176.870 0.289 0.000 1.022 300 L CA -0.154 54.809 54.840 0.205 0.000 0.814 300 L CB 0.706 42.868 42.059 0.171 0.000 1.217 300 L HN 0.578 nan 8.230 nan 0.000 0.420 301 L N 6.554 127.902 121.223 0.208 0.000 2.295 301 L HA 0.585 4.925 4.340 -0.001 0.000 0.285 301 L C -0.606 176.390 176.870 0.210 0.000 1.035 301 L CA -0.515 54.438 54.840 0.188 0.000 0.806 301 L CB 1.446 43.615 42.059 0.183 0.000 1.214 301 L HN 0.540 nan 8.230 nan 0.000 0.426 302 I N 2.118 122.820 120.570 0.219 0.000 2.478 302 I HA 0.457 4.627 4.170 -0.001 0.000 0.287 302 I C 0.236 176.497 176.117 0.240 0.000 1.042 302 I CA -0.387 61.062 61.300 0.248 0.000 1.067 302 I CB 2.087 40.282 38.000 0.325 0.000 1.233 302 I HN 0.660 nan 8.210 nan 0.000 0.431 303 G N 5.667 114.591 108.800 0.206 0.000 2.379 303 G HA2 0.681 4.641 3.960 -0.001 0.000 0.327 303 G HA3 0.681 4.641 3.960 -0.001 0.000 0.327 303 G C -1.427 173.627 174.900 0.258 0.000 1.145 303 G CA -0.308 44.866 45.100 0.123 0.000 0.905 303 G HN 0.617 nan 8.290 nan 0.000 0.466 304 Y N -0.088 120.311 120.300 0.166 0.000 2.581 304 Y HA 0.847 5.396 4.550 -0.001 0.000 0.337 304 Y C 0.354 176.444 175.900 0.317 0.000 1.108 304 Y CA -0.800 57.499 58.100 0.332 0.000 1.033 304 Y CB 1.490 40.094 38.460 0.241 0.000 1.318 304 Y HN 1.296 nan 8.280 nan 0.000 0.459 305 G N 0.486 109.627 108.800 0.569 0.000 2.439 305 G HA2 0.478 4.438 3.960 -0.001 0.000 0.186 305 G HA3 0.478 4.438 3.960 -0.001 0.000 0.186 305 G C -0.868 174.114 174.900 0.137 0.000 1.260 305 G CA -0.304 44.977 45.100 0.302 0.000 1.020 305 G HN 1.414 nan 8.290 nan 0.000 0.470 306 A N -0.482 122.385 122.820 0.078 0.000 2.583 306 A HA 0.526 4.845 4.320 -0.001 0.000 0.231 306 A C 2.065 179.648 177.584 -0.002 0.000 1.065 306 A CA 2.747 54.799 52.037 0.025 0.000 0.760 306 A CB -0.550 18.465 19.000 0.025 0.000 1.001 306 A HN 2.911 nan 8.150 nan 0.000 0.509 307 G N -0.222 108.555 108.800 -0.038 0.000 2.267 307 G HA2 -0.179 3.780 3.960 -0.001 0.000 0.257 307 G HA3 -0.179 3.780 3.960 -0.001 0.000 0.257 307 G C 0.453 175.289 174.900 -0.106 0.000 0.998 307 G CA -0.008 45.063 45.100 -0.048 0.000 0.620 307 G HN 1.871 nan 8.290 nan 0.000 0.529 308 L N -0.177 120.936 121.223 -0.183 0.000 3.291 308 L HA -0.144 4.196 4.340 -0.001 0.000 0.659 308 L C -0.105 176.725 176.870 -0.066 0.000 1.042 308 L CA 1.262 55.868 54.840 -0.390 0.000 1.256 308 L CB -1.899 39.745 42.059 -0.692 0.000 1.596 308 L HN 0.579 nan 8.230 nan 0.000 0.819 309 S N 2.341 118.124 115.700 0.138 0.000 2.538 309 S HA 0.828 5.297 4.470 -0.001 0.000 0.288 309 S C -0.773 174.106 174.600 0.465 0.000 1.108 309 S CA -0.713 57.636 58.200 0.250 0.000 0.971 309 S CB 2.417 65.751 63.200 0.225 0.000 1.041 309 S HN 0.433 nan 8.310 nan 0.000 0.483 310 Y N -0.425 120.080 120.300 0.342 0.000 2.512 310 Y HA 0.929 5.478 4.550 -0.001 0.000 0.348 310 Y C -0.712 175.153 175.900 -0.059 0.000 0.990 310 Y CA -1.471 56.758 58.100 0.216 0.000 1.033 310 Y CB 1.117 39.714 38.460 0.230 0.000 1.259 310 Y HN 0.751 nan 8.280 nan 0.000 0.461 311 A N 1.793 124.632 122.820 0.032 0.000 2.488 311 A HA 0.965 5.285 4.320 -0.001 0.000 0.298 311 A C -1.466 176.133 177.584 0.025 0.000 1.044 311 A CA -0.210 51.707 52.037 -0.199 0.000 0.693 311 A CB 1.133 19.769 19.000 -0.607 0.000 1.272 311 A HN 1.758 nan 8.150 nan 0.000 0.402 312 A N 1.909 124.755 122.820 0.043 0.000 2.539 312 A HA 0.931 5.251 4.320 -0.001 0.000 0.296 312 A C -1.128 176.489 177.584 0.054 0.000 1.073 312 A CA -0.489 51.598 52.037 0.084 0.000 0.700 312 A CB 1.704 20.771 19.000 0.112 0.000 1.296 312 A HN 1.630 nan 8.150 nan 0.000 0.405 313 Q N 0.388 120.230 119.800 0.070 0.000 2.594 313 Q HA 0.505 4.844 4.340 -0.001 0.000 0.278 313 Q C -1.945 174.098 176.000 0.072 0.000 0.961 313 Q CA -0.735 55.101 55.803 0.055 0.000 0.844 313 Q CB 1.110 29.867 28.738 0.032 0.000 1.475 313 Q HN 0.600 nan 8.270 nan 0.000 0.389 314 V N 1.586 121.534 119.914 0.057 0.000 2.498 314 V HA 0.597 4.716 4.120 -0.001 0.000 0.279 314 V C 0.468 176.596 176.094 0.058 0.000 1.048 314 V CA -0.265 62.071 62.300 0.059 0.000 0.967 314 V CB 1.027 32.875 31.823 0.041 0.000 0.988 314 V HN 0.642 nan 8.190 nan 0.000 0.473 315 V N 3.114 123.069 119.914 0.068 0.000 3.160 315 V HA 0.702 4.821 4.120 -0.001 0.000 0.310 315 V C -0.045 176.086 176.094 0.063 0.000 1.181 315 V CA -1.002 61.338 62.300 0.066 0.000 1.047 315 V CB 2.138 34.008 31.823 0.079 0.000 1.068 315 V HN 0.706 nan 8.190 nan 0.000 0.441 316 R N 0.059 120.595 120.500 0.060 0.000 1.557 316 R HA 0.576 4.916 4.340 -0.001 0.000 0.106 316 R C -0.213 176.124 176.300 0.061 0.000 1.616 316 R CA -0.408 55.725 56.100 0.057 0.000 1.892 316 R CB -0.138 30.196 30.300 0.057 0.000 1.185 316 R HN 0.839 nan 8.270 nan 0.000 0.608 317 K N 0.000 120.424 120.400 0.040 0.000 2.780 317 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 317 K CA 0.000 56.307 56.287 0.033 0.000 0.838 317 K CB 0.000 32.518 32.500 0.030 0.000 1.064 317 K HN 0.000 nan 8.250 nan 0.000 0.543